4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid

C14H12N2O2 — CID 59477723

IUPAC4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C14H12N2O2/c1-9-10(2)16(8-12(9)7-15)13-5-3-11(4-6-13)14(17)18/h3-6,8H,1-2H3,(H,17,18)
InChIKeyOVUUAPKHARVPKS-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.66
Rot. Bonds2

About 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid

4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 59477723) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
PubChem CID59477723
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C14H12N2O2/c1-9-10(2)16(8-12(9)7-15)13-5-3-11(4-6-13)14(17)18/h3-6,8H,1-2H3,(H,17,18)
InChIKeyOVUUAPKHARVPKS-UHFFFAOYSA-N
XLogP2.66
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
4-(3-Butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477845
4-(2-Cyano-3-pyridin-4-yl-acryloylamino)-benzoic acid
CID 801802
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
3-(Pyridin-2-yl)benzoic acid
CID 5152592
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
4-[2-(2,2-Dicyanoethenyl)pyrrol-1-yl]benzoic acid
CID 1090479
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid (CID 59477723) is 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid is Cc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is OVUUAPKHARVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-9-10(2)16(8-12(9)7-15)13-5-3-11(4-6-13)14(17)18/h3-6,8H,1-2H3,(H,17,18).
What are the key properties of 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid?
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 59477723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).