4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid

C16H12N2O3 — CID 942398

IUPAC4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid
SMILESCn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H12N2O3/c1-18-15(19)13-5-3-2-4-12(13)14(17-18)10-6-8-11(9-7-10)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyFRCBJJAKGODDOO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.30
Rot. Bonds2

About 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid

4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid (PubChem CID 942398) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid
PubChem CID942398
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid
SMILESCn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C16H12N2O3/c1-18-15(19)13-5-3-2-4-12(13)14(17-18)10-6-8-11(9-7-10)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyFRCBJJAKGODDOO-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-methyl-4-oxophthalazin-1-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-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1(2H)-one
CID 624420
3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
4-[3-(Hydroxymethyl)-4-methylphenyl]-2-methylphthalazin-1-one
CID 752667
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
4-(4-Carboxyphenyl)phthalazin-1(2H)-one
CID 686231
3,4-Dihydro-4-oxo-3-(phenylmethyl)-1-phthalazineacetic acid
CID 793417
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid?
The IUPAC name of 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid (CID 942398) is 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid?
The canonical SMILES for 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid is Cn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid?
The InChIKey is FRCBJJAKGODDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-18-15(19)13-5-3-2-4-12(13)14(17-18)10-6-8-11(9-7-10)16(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid?
4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxophthalazin-1-yl)benzoic acid is sourced from PubChem (CID 942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).