3-chloro-4aH-quinolin-2-one

C9H6ClNO — CID 72733609

IUPAC3-chloro-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Cl
InChIInChI=1S/C9H6ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H
InChIKeyXSHAATHJCUUVBV-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 3-chloro-4aH-quinolin-2-one

3-chloro-4aH-quinolin-2-one (PubChem CID 72733609) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-chloro-4aH-quinolin-2-one.

Molecular Properties

Compound Name3-chloro-4aH-quinolin-2-one
PubChem CID72733609
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-chloro-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC=CC2C=C1Cl
InChIInChI=1S/C9H6ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H
InChIKeyXSHAATHJCUUVBV-UHFFFAOYSA-N
XLogP1.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
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 ≤ 101

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Related Compounds

8-fluoro-4aH-quinolin-2-one
CID 71304098
6-fluoro-4aH-quinolin-2-one
CID 71650447
5-fluoro-4aH-quinolin-2-one
CID 73200527
5,8-difluoro-4aH-quinolin-2-one
CID 73415018
7-fluoro-4aH-quinolin-2-one
CID 73516911
3-fluoro-4aH-quinolin-2-one
CID 73986618
6-(trifluoromethyl)-4aH-quinolin-2-one
CID 74635635
7-(trifluoromethyl)-4aH-quinolin-2-one
CID 74635636
7-chloro-8-fluoro-8H-quinolin-2-one
CID 138058931
8-chloro-5-fluoro-4aH-quinolin-2-one
CID 178188337
8H-quinolin-2-one
CID 17938646
6H-quinolin-2-one
CID 19699059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4aH-quinolin-2-one?
The IUPAC name of 3-chloro-4aH-quinolin-2-one (CID 72733609) is 3-chloro-4aH-quinolin-2-one.
What is the SMILES notation for 3-chloro-4aH-quinolin-2-one?
The canonical SMILES for 3-chloro-4aH-quinolin-2-one is O=C1N=C2C=CC=CC2C=C1Cl.
What is the InChIKey of 3-chloro-4aH-quinolin-2-one?
The InChIKey is XSHAATHJCUUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-6H.
What are the key properties of 3-chloro-4aH-quinolin-2-one?
3-chloro-4aH-quinolin-2-one has a molecular weight of 179.61 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4aH-quinolin-2-one is sourced from PubChem (CID 72733609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).