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

C9H6ClNO — CID 77306234

IUPAC6-chloro-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=C(Cl)C=CC2C=N1
InChIInChI=1S/C9H6ClNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H
InChIKeyKJQWXDCMOWCBJM-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 6-chloro-8aH-isoquinolin-3-one

6-chloro-8aH-isoquinolin-3-one (PubChem CID 77306234) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 6-chloro-8aH-isoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-8aH-isoquinolin-3-one
PubChem CID77306234
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name6-chloro-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=C(Cl)C=CC2C=N1
InChIInChI=1S/C9H6ClNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H
InChIKeyKJQWXDCMOWCBJM-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

10aH-2-benzazocin-3-one
CID 123396627
6-fluoro-8aH-isoquinolin-3-one
CID 73795662
7H-isoquinolin-3-one
CID 156505306
6-chloro-8aH-isoquinolin-1-one
CID 71303936
7-chloro-8aH-isoquinolin-1-one
CID 72210073
6-methyl-8aH-isoquinolin-3-one
CID 72218700
6-chloro-6H-1,7-naphthyridin-2-one
CID 73198778
6-bromo-8aH-isoquinolin-3-one
CID 75210826
7-chloro-8aH-isoquinolin-3-one
CID 77306279
8aH-isoquinolin-3-one
CID 77416988
8-chloro-8aH-isoquinolin-3-one
CID 85439445

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8aH-isoquinolin-3-one?
The IUPAC name of 6-chloro-8aH-isoquinolin-3-one (CID 77306234) is 6-chloro-8aH-isoquinolin-3-one.
What is the SMILES notation for 6-chloro-8aH-isoquinolin-3-one?
The canonical SMILES for 6-chloro-8aH-isoquinolin-3-one is O=C1C=C2C=C(Cl)C=CC2C=N1.
What is the InChIKey of 6-chloro-8aH-isoquinolin-3-one?
The InChIKey is KJQWXDCMOWCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H.
What are the key properties of 6-chloro-8aH-isoquinolin-3-one?
6-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 6-chloro-8aH-isoquinolin-3-one is sourced from PubChem (CID 77306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).