3-chloro-8aH-isoquinolin-1-one

C9H6ClNO — CID 78205767

IUPAC3-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=C(Cl)C=C2C=CC=CC12
InChIInChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5,7H
InChIKeyPWOYSPPZLFEUND-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 3-chloro-8aH-isoquinolin-1-one

3-chloro-8aH-isoquinolin-1-one (PubChem CID 78205767) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-chloro-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name3-chloro-8aH-isoquinolin-1-one
PubChem CID78205767
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=C(Cl)C=C2C=CC=CC12
InChIInChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5,7H
InChIKeyPWOYSPPZLFEUND-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

6aH-phenanthridin-6-one
CID 22100319
8aH-isoquinolin-1-one
CID 45051642
6-chloro-3H-quinolin-2-one
CID 57098757
6-chloro-3-methyl-3H-quinolin-2-one
CID 57222718
6-chloro-8aH-isoquinolin-1-one
CID 71303936
4-chloro-8aH-isoquinolin-1-one
CID 71650401
7-chloro-8aH-isoquinolin-1-one
CID 72210073
3-methyl-8aH-isoquinolin-1-one
CID 72218609
3-(chloromethyl)-8aH-isoquinolin-1-one
CID 75596185
3-(2-chloroethyl)-7-methyl-3H-quinolin-2-one
CID 76844625
8-bromo-3-chloro-8aH-isoquinolin-1-one
CID 178189043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8aH-isoquinolin-1-one?
The IUPAC name of 3-chloro-8aH-isoquinolin-1-one (CID 78205767) is 3-chloro-8aH-isoquinolin-1-one.
What is the SMILES notation for 3-chloro-8aH-isoquinolin-1-one?
The canonical SMILES for 3-chloro-8aH-isoquinolin-1-one is O=C1N=C(Cl)C=C2C=CC=CC12.
What is the InChIKey of 3-chloro-8aH-isoquinolin-1-one?
The InChIKey is PWOYSPPZLFEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5,7H.
What are the key properties of 3-chloro-8aH-isoquinolin-1-one?
3-chloro-8aH-isoquinolin-1-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-8aH-isoquinolin-1-one is sourced from PubChem (CID 78205767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).