4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid

C16H12N2O3 — CID 678292

IUPAC4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-13-4-2-3-5-14(13)15(19)18(17-10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyNZVDHFVMZUBELK-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.39
Rot. Bonds2

About 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid

4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid (PubChem CID 678292) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
PubChem CID678292
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-13-4-2-3-5-14(13)15(19)18(17-10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyNZVDHFVMZUBELK-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-methyl-1-oxophthalazin-2-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid?
The IUPAC name of 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid (CID 678292) is 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid?
The canonical SMILES for 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12.
What is the InChIKey of 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid?
The InChIKey is NZVDHFVMZUBELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-13-4-2-3-5-14(13)15(19)18(17-10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid?
4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid is sourced from PubChem (CID 678292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).