Pyrrole-3-carbonitrile - CAS 7126-38-7

Catalog:	BB034338
Product Name:	Pyrrole-3-carbonitrile
CAS:	7126-38-7
Synonyms:	1H-pyrrole-3-carbonitrile; 1H-pyrrole-3-carbonitrile

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Computed Properties

IUPAC Name:	1H-pyrrole-3-carbonitrile
Description:	Pyrrole-3-carbonitrile (CAS# 7126-38-7) is a pyrrole derivative and a useful building block which is capable of participating in Diels-Alder reactions with high reactivity.
Molecular Weight:	92.10
Molecular Formula:	C5H4N2
Canonical SMILES:	C1=CNC=C1C#N
InChI:	InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H
InChI Key:	PCYWMDGJYQAMCR-UHFFFAOYSA-N
Boiling Point:	252.3 °C at 760 mmHg
Density:	1.16 g/cm³
MDL:	MFCD00967073
LogP:	0.88638

Publication Number	Title	Priority Date
CN-113057172-A	Ternary compound seed dressing agent containing prothioconazole and fludioxonil	20210222
JP-2021028982-A	Conductive compositions, thermoelectric conversion materials, and thermoelectric conversion elements	20201104
CN-111454092-A	Broad-spectrum intelligent controlled-release pesticide fertilizer granule and preparation method and application thereof	20200513
WO-2021160886-A1	Seed coating additive	20200214
CN-111449074-A	Bactericidal composition containing myclobutanil and fludioxonil and application of bactericidal composition to prevention and treatment of corn macule disease	20200204

PMID	Publication Date	Title	Journal
20336010	20100312	Reactivity and synthetic applications of 4,5-dicyanopyridazine: an overview	Molecules (Basel, Switzerland)

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Related Functional Groups

Nitrogen Compounds

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(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

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:	0.4