3-benzyl-4-oxophthalazine-1-carboxylic acid

C16H12N2O3 — CID 2385994

IUPAC3-benzyl-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-9-5-4-8-12(13)14(16(20)21)17-18(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyZXWKUKKFDVBJOQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.14
Rot. Bonds3

About 3-benzyl-4-oxophthalazine-1-carboxylic acid

3-benzyl-4-oxophthalazine-1-carboxylic acid (PubChem CID 2385994) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-benzyl-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4-oxophthalazine-1-carboxylic acid
PubChem CID2385994
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-benzyl-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-9-5-4-8-12(13)14(16(20)21)17-18(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyZXWKUKKFDVBJOQ-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-4-oxophthalazine-1-carboxylic 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 3-benzyl-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-benzyl-4-oxophthalazine-1-carboxylic acid (CID 2385994) is 3-benzyl-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-benzyl-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ZXWKUKKFDVBJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-13-9-5-4-8-12(13)14(16(20)21)17-18(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21).
What are the key properties of 3-benzyl-4-oxophthalazine-1-carboxylic acid?
3-benzyl-4-oxophthalazine-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2385994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).