Indole-5-carbonitrile - CAS 15861-24-2

Catalog:	BB011439
Product Name:	Indole-5-carbonitrile
CAS:	15861-24-2
Synonyms:	1H-indole-5-carbonitrile

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Computed Properties

IUPAC Name:	1H-indole-5-carbonitrile
Description:	Inhibitor of enzyme.
Molecular Weight:	142.16
Molecular Formula:	C9H6N2
Canonical SMILES:	C1=CC2=C(C=CN2)C=C1C#N
InChI:	InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
InChI Key:	YHYLDEVWYOFIJK-UHFFFAOYSA-N
Purity:	98 %
Density:	1.24 g/cm³
Appearance:	Off-white crystalline powder
MDL:	MFCD00005669
LogP:	2.03958

Publication Number	Title	Priority Date
CN-113368390-A	Preparation of polybenzazole derivative conductive adhesion layer for nerve electrode modification	20210618
CN-113004188-A	Indole derivative, preparation method and application	20210316
CN-112778280-A	Anthraquinone natural product modified derivative	20210108
CN-112574180-A	N-2-pyrimidinyl-3-fluoroindole compound and preparation method and application thereof	20201230
CN-112574180-B	N-2-pyrimidinyl-3-fluoroindole compound and preparation method and application thereof	20201230

PMID	Publication Date	Title	Journal
22729279	20120807	The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory	Physical chemistry chemical physics : PCCP
21588725	20100825	4-(1H-Tetra-zol-5-yl)-1H-indole	Acta crystallographica. Section E, Structure reports online
17109534	20061124	Nucleophilic reactivities of indoles	The Journal of organic chemistry
16157507	20060301	1H NMR spectral studies on the polymerization mechanism of indole and its derivatives	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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Related Functional Groups

Indoles

[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[2642-37-7]
Indoxyl sulfate potassium salt
[20776-45-8]
5-Benzyloxytryptamine
[1375064-65-5]
Ethyl 3-Bromo-5-chloroindole-1-carboxylate
[1375064-48-4]
Ethyl 3-Bromo-5-fluoroindole-1-carboxylate
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene

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GHS Hazard Statement:	H302 (20.83%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.053098200
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	142.053098200
Rotatable Bond Count:	0
Topological Polar Surface Area:	39.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4