6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid

C9H5ClN2O3 — CID 74010932

IUPAC6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid
SMILESO=C(O)C1=NC(=O)C2=CC(Cl)C=CC2=N1
InChIInChI=1S/C9H5ClN2O3/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15/h1-4H,(H,14,15)
InChIKeyFKTWZCZYHISRDN-UHFFFAOYSA-N
MW224.60 g/mol
LogP0.55
Rot. Bonds1

About 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid

6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid (PubChem CID 74010932) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid
PubChem CID74010932
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid
SMILESO=C(O)C1=NC(=O)C2=CC(Cl)C=CC2=N1
InChIInChI=1S/C9H5ClN2O3/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15/h1-4H,(H,14,15)
InChIKeyFKTWZCZYHISRDN-UHFFFAOYSA-N
XLogP0.55
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(hydroxymethyl)-6H-quinazolin-4-one
CID 73326010
6-chloro-2-methyl-6H-quinazolin-4-one
CID 76844836

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid?
The IUPAC name of 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid (CID 74010932) is 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid is O=C(O)C1=NC(=O)C2=CC(Cl)C=CC2=N1.
What is the InChIKey of 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid?
The InChIKey is FKTWZCZYHISRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15/h1-4H,(H,14,15).
What are the key properties of 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid?
6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid has a molecular weight of 224.60 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid is sourced from PubChem (CID 74010932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).