1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile

C13H9N3 — CID 107928037

IUPAC1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cccc2C#N)c(C#N)c1
InChIInChI=1S/C13H9N3/c1-10-4-5-13(11(7-10)8-14)16-6-2-3-12(16)9-15/h2-7H,1H3
InChIKeyANBHMVREQLJEPW-UHFFFAOYSA-N
MW207.24 g/mol
LogP2.53
Rot. Bonds1

About 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile

1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile (PubChem CID 107928037) has the molecular formula C13H9N3 and a molecular weight of 207.24 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
PubChem CID107928037
Molecular FormulaC13H9N3
Molecular Weight207.24 g/mol
Exact Mass207.08
IUPAC Name1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2cccc2C#N)c(C#N)c1
InChIInChI=1S/C13H9N3/c1-10-4-5-13(11(7-10)8-14)16-6-2-3-12(16)9-15/h2-7H,1H3
InChIKeyANBHMVREQLJEPW-UHFFFAOYSA-N
XLogP2.53
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)pyrrole-2-carbonitrile
CID 2797715
2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
CID 107928017
1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
CID 114649933
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
1-(2-amino-5-bromophenyl)pyrrole-2-carbonitrile
CID 114649923
4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid
CID 114650578
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 107927608
1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
CID 114653403
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
CID 107931930
2-(3-cyclopropylpyrazol-1-yl)-5-methylbenzonitrile
CID 114016967

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile (CID 107928037) is 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile is Cc1ccc(-n2cccc2C#N)c(C#N)c1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile?
The InChIKey is ANBHMVREQLJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3/c1-10-4-5-13(11(7-10)8-14)16-6-2-3-12(16)9-15/h2-7H,1H3.
What are the key properties of 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile?
1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile has a molecular weight of 207.24 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 107928037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).