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 °C (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

[1427004-19-0]
DBCO-PEG4-NHS ester
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]
1-Benzofuran-3-carbonitrile
[618-40-6]
1-Methyl-1-phenylhydrazine
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

Pyrroles

[168102-05-4]
Ethyl 3-Fluoropyrrole-2-carboxylate
[1263208-95-2]
Ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
[31894-56-1]
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate
[1175521-35-3]
Farinomalein
[2051-97-0]
N-Benzylpyrrole
[73286-70-1]
N-Boc-2,5-dihydro-1H-pyrrole

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