4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid

C12H12N2O3 — CID 71651907

IUPAC4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid
SMILESO=C(O)CCCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyJLXJCVVFZWEZHI-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.36
Rot. Bonds4

About 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid

4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid (PubChem CID 71651907) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid
PubChem CID71651907
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid
SMILESO=C(O)CCCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyJLXJCVVFZWEZHI-UHFFFAOYSA-N
XLogP1.36
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-oxo-4aH-quinazolin-2-yl)butanoic 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-oxo-4aH-quinazolin-2-yl)butanoic acid?
The IUPAC name of 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid (CID 71651907) is 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid?
The canonical SMILES for 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid is O=C(O)CCCC1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid?
The InChIKey is JLXJCVVFZWEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(16)7-3-6-10-13-9-5-2-1-4-8(9)12(17)14-10/h1-2,4-5,8H,3,6-7H2,(H,15,16).
What are the key properties of 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid?
4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-4aH-quinazolin-2-yl)butanoic acid is sourced from PubChem (CID 71651907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).