7-chloro-4aH-quinolin-4-one

C9H6ClNO — CID 71304029

IUPAC7-chloro-4aH-quinolin-4-one
SMILESO=C1C=CN=C2C=C(Cl)C=CC12
InChIInChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5,7H
InChIKeyOHTZZJTWQFPMJI-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 7-chloro-4aH-quinolin-4-one

7-chloro-4aH-quinolin-4-one (PubChem CID 71304029) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 7-chloro-4aH-quinolin-4-one.

Molecular Properties

Compound Name7-chloro-4aH-quinolin-4-one
PubChem CID71304029
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name7-chloro-4aH-quinolin-4-one
SMILESO=C1C=CN=C2C=C(Cl)C=CC12
InChIInChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5,7H
InChIKeyOHTZZJTWQFPMJI-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4aH-quinolin-4-one?
The IUPAC name of 7-chloro-4aH-quinolin-4-one (CID 71304029) is 7-chloro-4aH-quinolin-4-one.
What is the SMILES notation for 7-chloro-4aH-quinolin-4-one?
The canonical SMILES for 7-chloro-4aH-quinolin-4-one is O=C1C=CN=C2C=C(Cl)C=CC12.
What is the InChIKey of 7-chloro-4aH-quinolin-4-one?
The InChIKey is OHTZZJTWQFPMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5,7H.
What are the key properties of 7-chloro-4aH-quinolin-4-one?
7-chloro-4aH-quinolin-4-one has a molecular weight of 179.61 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4aH-quinolin-4-one is sourced from PubChem (CID 71304029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).