8-chloro-8H-quinolin-4-one

C9H6ClNO — CID 78175165

IUPAC8-chloro-8H-quinolin-4-one
SMILESO=C1C=CN=C2C1=CC=CC2Cl
InChIInChI=1S/C9H6ClNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5,7H
InChIKeyFGVUEYORMRFUFH-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.63
Rot. Bonds

About 8-chloro-8H-quinolin-4-one

8-chloro-8H-quinolin-4-one (PubChem CID 78175165) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 8-chloro-8H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-8H-quinolin-4-one
PubChem CID78175165
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name8-chloro-8H-quinolin-4-one
SMILESO=C1C=CN=C2C1=CC=CC2Cl
InChIInChI=1S/C9H6ClNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5,7H
InChIKeyFGVUEYORMRFUFH-UHFFFAOYSA-N
XLogP1.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-8H-quinolin-4-one?
The IUPAC name of 8-chloro-8H-quinolin-4-one (CID 78175165) is 8-chloro-8H-quinolin-4-one.
What is the SMILES notation for 8-chloro-8H-quinolin-4-one?
The canonical SMILES for 8-chloro-8H-quinolin-4-one is O=C1C=CN=C2C1=CC=CC2Cl.
What is the InChIKey of 8-chloro-8H-quinolin-4-one?
The InChIKey is FGVUEYORMRFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-5,7H.
What are the key properties of 8-chloro-8H-quinolin-4-one?
8-chloro-8H-quinolin-4-one has a molecular weight of 179.61 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-8H-quinolin-4-one is sourced from PubChem (CID 78175165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).