4-chloroquinoline-2,3-dione

C9H4ClNO2 — CID 22646489

IUPAC4-chloroquinoline-2,3-dione
SMILESO=C1N=c2ccccc2=C(Cl)C1=O
InChIInChI=1S/C9H4ClNO2/c10-7-5-3-1-2-4-6(5)11-9(13)8(7)12/h1-4H
InChIKeyGTMUKZWUFIRTQG-UHFFFAOYSA-N
MW193.59 g/mol
LogP-0.24
Rot. Bonds

About 4-chloroquinoline-2,3-dione

4-chloroquinoline-2,3-dione (PubChem CID 22646489) has the molecular formula C9H4ClNO2 and a molecular weight of 193.59 g/mol. Its IUPAC name is 4-chloroquinoline-2,3-dione.

Molecular Properties

Compound Name4-chloroquinoline-2,3-dione
PubChem CID22646489
Molecular FormulaC9H4ClNO2
Molecular Weight193.59 g/mol
Exact Mass192.99
IUPAC Name4-chloroquinoline-2,3-dione
SMILESO=C1N=c2ccccc2=C(Cl)C1=O
InChIInChI=1S/C9H4ClNO2/c10-7-5-3-1-2-4-6(5)11-9(13)8(7)12/h1-4H
InChIKeyGTMUKZWUFIRTQG-UHFFFAOYSA-N
XLogP-0.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.59
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloroquinoline-2,3-dione?
The IUPAC name of 4-chloroquinoline-2,3-dione (CID 22646489) is 4-chloroquinoline-2,3-dione.
What is the SMILES notation for 4-chloroquinoline-2,3-dione?
The canonical SMILES for 4-chloroquinoline-2,3-dione is O=C1N=c2ccccc2=C(Cl)C1=O.
What is the InChIKey of 4-chloroquinoline-2,3-dione?
The InChIKey is GTMUKZWUFIRTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO2/c10-7-5-3-1-2-4-6(5)11-9(13)8(7)12/h1-4H.
What are the key properties of 4-chloroquinoline-2,3-dione?
4-chloroquinoline-2,3-dione has a molecular weight of 193.59 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroquinoline-2,3-dione is sourced from PubChem (CID 22646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).