4-oxo-4aH-quinazoline-2-carboxylic acid

C9H6N2O3 — CID 71303408

IUPAC4-oxo-4aH-quinazoline-2-carboxylic acid
SMILESO=C(O)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-5H,(H,13,14)
InChIKeyIGXLLVZLJICZMR-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.19
Rot. Bonds1

About 4-oxo-4aH-quinazoline-2-carboxylic acid

4-oxo-4aH-quinazoline-2-carboxylic acid (PubChem CID 71303408) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-oxo-4aH-quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-4aH-quinazoline-2-carboxylic acid
PubChem CID71303408
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name4-oxo-4aH-quinazoline-2-carboxylic acid
SMILESO=C(O)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-5H,(H,13,14)
InChIKeyIGXLLVZLJICZMR-UHFFFAOYSA-N
XLogP0.19
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-oxo-4aH-quinazoline-2-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

Related Compounds

ethyl 4-oxo-4aH-quinazoline-2-carboxylate
CID 71651985
5-ethyl-4-oxo-4aH-quinazoline-2-carboxylic acid
CID 77519515
quinazolin-4(3H)-one-2-propanoic acid
CID 78176866
2-(hydroxymethyl)-4aH-quinazolin-4-one
CID 78180554

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4aH-quinazoline-2-carboxylic acid?
The IUPAC name of 4-oxo-4aH-quinazoline-2-carboxylic acid (CID 71303408) is 4-oxo-4aH-quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-oxo-4aH-quinazoline-2-carboxylic acid?
The canonical SMILES for 4-oxo-4aH-quinazoline-2-carboxylic acid is O=C(O)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 4-oxo-4aH-quinazoline-2-carboxylic acid?
The InChIKey is IGXLLVZLJICZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-5H,(H,13,14).
What are the key properties of 4-oxo-4aH-quinazoline-2-carboxylic acid?
4-oxo-4aH-quinazoline-2-carboxylic acid has a molecular weight of 190.16 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4aH-quinazoline-2-carboxylic acid is sourced from PubChem (CID 71303408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).