7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid

C10H6ClNO3 — CID 74814754

IUPAC7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Cl)C=CC2C1=O
InChIInChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15)
InChIKeyDKOHGJRHZDISGG-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.29
Rot. Bonds1

About 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid

7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid (PubChem CID 74814754) has the molecular formula C10H6ClNO3 and a molecular weight of 223.62 g/mol. Its IUPAC name is 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid
PubChem CID74814754
Molecular FormulaC10H6ClNO3
Molecular Weight223.62 g/mol
Exact Mass223.00
IUPAC Name7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(Cl)C=CC2C1=O
InChIInChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15)
InChIKeyDKOHGJRHZDISGG-UHFFFAOYSA-N
XLogP1.29
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-chloro-4-oxo-4aH-quinoline-3-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 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid (CID 74814754) is 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid is O=C(O)C1=CN=C2C=C(Cl)C=CC2C1=O.
What is the InChIKey of 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid?
The InChIKey is DKOHGJRHZDISGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4,6H,(H,14,15).
What are the key properties of 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid?
7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-oxo-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 74814754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).