4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid

C16H11NO3 — CID 82667154

IUPAC4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H11NO3/c18-15-13-4-2-1-3-12(13)9-14(17-15)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)
InChIKeyHPIQVDBUKJJELK-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.89
Rot. Bonds2

About 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid

4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid (PubChem CID 82667154) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
PubChem CID82667154
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H11NO3/c18-15-13-4-2-1-3-12(13)9-14(17-15)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)
InChIKeyHPIQVDBUKJJELK-UHFFFAOYSA-N
XLogP2.89
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-oxo-2H-isoquinolin-3-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

3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
CID 123349936
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 22503463
N-methyl-1-oxo-3-phenyl-2H-isoquinoline-7-carboxamide
CID 67768528
N-(1-oxo-3-phenyl-2H-isoquinolin-7-yl)acetamide
CID 23156859
2-oxo-6-phenyl-1H-pyridine-4-carboxylic acid
CID 18422120
4-naphthalen-1-ylbenzoic acid
CID 2760151
4-[5-(8-ethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487485
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
CID 137257118
2-amino-N-(1-oxo-3-phenyl-2H-isoquinolin-7-yl)acetamide
CID 23156742
2-oxo-4,6-diphenyl-1H-pyridine-3-carboxylic acid
CID 134324247
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
anthracene;4-methylbenzoic acid
CID 175030135

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid?
The IUPAC name of 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid (CID 82667154) is 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid?
The canonical SMILES for 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid is O=C(O)c1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid?
The InChIKey is HPIQVDBUKJJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15-13-4-2-1-3-12(13)9-14(17-15)10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid?
4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid is sourced from PubChem (CID 82667154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).