4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid

C21H14N2O3 — CID 118725946

IUPAC4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1ccccc1CC2
InChIInChI=1S/C21H14N2O3/c22-11-17-18(13-5-7-14(8-6-13)21(25)26)16-10-9-12-3-1-2-4-15(12)19(16)23-20(17)24/h1-8H,9-10H2,(H,23,24)(H,25,26)
InChIKeyCLJAYBXOEWGNQT-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.38
Rot. Bonds2

About 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid

4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (PubChem CID 118725946) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
PubChem CID118725946
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1ccccc1CC2
InChIInChI=1S/C21H14N2O3/c22-11-17-18(13-5-7-14(8-6-13)21(25)26)16-10-9-12-3-1-2-4-15(12)19(16)23-20(17)24/h1-8H,9-10H2,(H,23,24)(H,25,26)
InChIKeyCLJAYBXOEWGNQT-UHFFFAOYSA-N
XLogP3.38
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-Fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid
CID 138105966
4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
CID 5349881
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
CID 56666272
2-[4-[(Pentanoylamino)methyl]phenyl]benzoic acid
CID 144527428
4-(3-Anilino-2-cyano-3-oxo-1-propen-1-yl)benzoic acid
CID 1924999
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
4-(3-cyano-7-hydroxy-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid
CID 118725947
4-{[(Naphthalene-2-carbonyl)amino]methyl}benzoic acid
CID 17171920
3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433660
2-((4-Phenylhepta-1,6-dien-4-yl)carbamoyl)benzoic acid
CID 675823
4-[(1Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-en-1-yl]benzoic acid
CID 1917802

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid (CID 118725946) is 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1ccccc1CC2.
What is the InChIKey of 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
The InChIKey is CLJAYBXOEWGNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c22-11-17-18(13-5-7-14(8-6-13)21(25)26)16-10-9-12-3-1-2-4-15(12)19(16)23-20(17)24/h1-8H,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid?
4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-oxo-5,6-dihydro-1H-benzo[h]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 118725946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).