5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile

C13H10N2O — CID 100946928

IUPAC5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C(=O)c2ccc(C#N)[nH]2)cc1
InChIInChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)13(16)12-7-6-11(8-14)15-12/h2-7,15H,1H3
InChIKeyJGVUSHFINDWGEN-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.43
Rot. Bonds2

About 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile

5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile (PubChem CID 100946928) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
PubChem CID100946928
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C(=O)c2ccc(C#N)[nH]2)cc1
InChIInChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)13(16)12-7-6-11(8-14)15-12/h2-7,15H,1H3
InChIKeyJGVUSHFINDWGEN-UHFFFAOYSA-N
XLogP2.43
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyano-1H-pyrrole-2-carboxylic acid
CID 55302753
2-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]propanoic acid
CID 67635923
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(5-methyl-1H-indol-2-yl)-(4-methylphenyl)methanone
CID 59088766
acetonitrile;4-methylbenzoic acid
CID 174694292
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 20820491
(4-methylphenyl)-[4-[2-(4-methylphenyl)phenyl]phenyl]methanone
CID 175461017
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
1-[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-2-phenylpropane-2-sulfonamide
CID 67610935
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile (CID 100946928) is 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile is Cc1ccc(C(=O)c2ccc(C#N)[nH]2)cc1.
What is the InChIKey of 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is JGVUSHFINDWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)13(16)12-7-6-11(8-14)15-12/h2-7,15H,1H3.
What are the key properties of 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile?
5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylbenzoyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 100946928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).