8-chloro-8aH-isoquinolin-3-one

C9H6ClNO — CID 85439445

IUPAC8-chloro-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=CC=C(Cl)C2C=N1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5,7H
InChIKeyYFGNSYJSXPSHEL-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 8-chloro-8aH-isoquinolin-3-one

8-chloro-8aH-isoquinolin-3-one (PubChem CID 85439445) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 8-chloro-8aH-isoquinolin-3-one.

Molecular Properties

Compound Name8-chloro-8aH-isoquinolin-3-one
PubChem CID85439445
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name8-chloro-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=CC=C(Cl)C2C=N1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5,7H
InChIKeyYFGNSYJSXPSHEL-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

6-fluoro-8aH-isoquinolin-3-one
CID 73795662
8,9-Dichloro-3-benzazepin-2-one
CID 154199506
4-chloro-4aH-quinolin-2-one
CID 72218614
6-methyl-8aH-isoquinolin-3-one
CID 72218700
6-bromo-8aH-isoquinolin-3-one
CID 75210826
6-chloro-8aH-isoquinolin-3-one
CID 77306234
7-chloro-8aH-isoquinolin-3-one
CID 77306279
8aH-isoquinolin-3-one
CID 77416988
4-chloro-4aH-1,7-naphthyridin-2-one
CID 77624479

Frequently Asked Questions

What is the IUPAC name of 8-chloro-8aH-isoquinolin-3-one?
The IUPAC name of 8-chloro-8aH-isoquinolin-3-one (CID 85439445) is 8-chloro-8aH-isoquinolin-3-one.
What is the SMILES notation for 8-chloro-8aH-isoquinolin-3-one?
The canonical SMILES for 8-chloro-8aH-isoquinolin-3-one is O=C1C=C2C=CC=C(Cl)C2C=N1.
What is the InChIKey of 8-chloro-8aH-isoquinolin-3-one?
The InChIKey is YFGNSYJSXPSHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5,7H.
What are the key properties of 8-chloro-8aH-isoquinolin-3-one?
8-chloro-8aH-isoquinolin-3-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 8-chloro-8aH-isoquinolin-3-one is sourced from PubChem (CID 85439445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).