Pyrrole-2-carbonitrile - CAS 4513-94-4

Catalog:	BB025775
Product Name:	Pyrrole-2-carbonitrile
CAS:	4513-94-4
Synonyms:	1H-pyrrole-2-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	1H-pyrrole-2-carbonitrile
Description:	Pyrrole-2-carbonitrile (CAS# 4513-94-4) is a reagent that is used to prepare heteroaryl-azabicycloheptane which is a new class of triple re-uptake inhibitors.
Molecular Weight:	92.10
Molecular Formula:	C5H4N2
Canonical SMILES:	C1=CNC(=C1)C#N
InChI:	InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
InChI Key:	BQMPGKPTOHKYHS-UHFFFAOYSA-N
Boiling Point:	115-120 ℃ (10 torr)
Purity:	97.0 %
Density:	1.086 g/cm³
Appearance:	Liquid
MDL:	MFCD00234061
LogP:	0.88638

Publication Number	Title	Priority Date
CN-112940610-A	Bromo-pyrrole-nitrile grafted silicone hydrogel super-lubricating non-adhesion antifouling coating	20210117
CN-113149775-A	Controlled-release pesticide fertilizer granule containing aryl pyrrole carbonitrile and methoxyacrylate	20201231
CN-112645756-A	Intelligent controlled-release pesticide fertilizer granule containing aryl pyrrole nitrile compound and antibiotic bactericide	20201230
CN-111919848-A	Fungicide containing kasugamycin and preparation method thereof	20200922
CN-111454092-A	Broad-spectrum intelligent controlled-release pesticide fertilizer granule and preparation method and application thereof	20200513

PMID	Publication Date	Title	Journal
17107117	20061123	Photochemical isomerization reactions of cyanopyrroles: a theoretical study	The journal of physical chemistry. A
15978807	20050801	SAR studies of 6-aryl-1,3-dihydrobenzimidazol-2-ones as progesterone receptor antagonists	Bioorganic & medicinal chemistry letters

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Related Functional Groups

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
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[247077-46-9]
3-Fluoro-6-methyl-2-nitropyridine

Pyrroles

[19406-11-2]
Ethyl 1,2-dimethyl-1H-pyrrole-3-carboxylate
[54278-10-3]
Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate
[1375064-62-2]
Ethyl 2-Bromopyrrole-1-carboxylate
[433267-55-1]
Ethyl 4-bromopyrrole-2-carboxylate
[2973-17-3]
N-Allylmaleimide
[2051-97-0]
N-Benzylpyrrole

GHS Hazard Statement:	H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	99.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	92.037448136
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	92.037448136
Rotatable Bond Count:	0
Topological Polar Surface Area:	39.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1