4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid

C13H8N2O3 — CID 171483257

IUPAC4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1cccc(C(=O)c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C13H8N2O3/c14-6-8-2-1-3-9(4-8)12(16)10-5-11(13(17)18)15-7-10/h1-5,7,15H,(H,17,18)
InChIKeyJPPZWHOXEDIQMF-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.82
Rot. Bonds3

About 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid

4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 171483257) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID171483257
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1cccc(C(=O)c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C13H8N2O3/c14-6-8-2-1-3-9(4-8)12(16)10-5-11(13(17)18)15-7-10/h1-5,7,15H,(H,17,18)
InChIKeyJPPZWHOXEDIQMF-UHFFFAOYSA-N
XLogP1.82
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 10448085
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-iodobenzoyl)-1H-indole-5-carbonitrile
CID 107919842

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid (CID 171483257) is 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid is N#Cc1cccc(C(=O)c2c[nH]c(C(=O)O)c2)c1.
What is the InChIKey of 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JPPZWHOXEDIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-6-8-2-1-3-9(4-8)12(16)10-5-11(13(17)18)15-7-10/h1-5,7,15H,(H,17,18).
What are the key properties of 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 171483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).