4-chloro-8aH-isoquinolin-1-one

C9H6ClNO — CID 71650401

IUPAC4-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=CC(Cl)=C2C=CC=CC12
InChIInChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,7H
InChIKeyWTIHJYZVBYEDND-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.83
Rot. Bonds

About 4-chloro-8aH-isoquinolin-1-one

4-chloro-8aH-isoquinolin-1-one (PubChem CID 71650401) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 4-chloro-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-8aH-isoquinolin-1-one
PubChem CID71650401
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name4-chloro-8aH-isoquinolin-1-one
SMILESO=C1N=CC(Cl)=C2C=CC=CC12
InChIInChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,7H
InChIKeyWTIHJYZVBYEDND-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-1-one
CID 72210889
7-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211761
6-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211762
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
8-fluoro-8aH-isoquinolin-1-one
CID 75089230
8aH-isoquinolin-1-one
CID 45051642
ethane;4-methyl-8aH-isoquinolin-1-one
CID 56630927
4-methyl-8aH-isoquinolin-1-one
CID 56630928
7,8-dimethyl-10aH-benzo[g]isoquinolin-1-one
CID 72475894
3-chloro-8aH-isoquinolin-1-one
CID 78205767
6,7-dimethyl-8aH-isoquinolin-1-one
CID 85279786
7-chloro-4-methoxy-8aH-isoquinolin-1-one
CID 123277449

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8aH-isoquinolin-1-one?
The IUPAC name of 4-chloro-8aH-isoquinolin-1-one (CID 71650401) is 4-chloro-8aH-isoquinolin-1-one.
What is the SMILES notation for 4-chloro-8aH-isoquinolin-1-one?
The canonical SMILES for 4-chloro-8aH-isoquinolin-1-one is O=C1N=CC(Cl)=C2C=CC=CC12.
What is the InChIKey of 4-chloro-8aH-isoquinolin-1-one?
The InChIKey is WTIHJYZVBYEDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,7H.
What are the key properties of 4-chloro-8aH-isoquinolin-1-one?
4-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 4-chloro-8aH-isoquinolin-1-one is sourced from PubChem (CID 71650401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).