5-chloro-5H-isoquinolin-1-one

C9H6ClNO — CID 71303738

IUPAC5-chloro-5H-isoquinolin-1-one
SMILESO=C1N=CC=C2C1=CC=CC2Cl
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5,8H
InChIKeyYLFWSTQGYMAYOI-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.63
Rot. Bonds

About 5-chloro-5H-isoquinolin-1-one

5-chloro-5H-isoquinolin-1-one (PubChem CID 71303738) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 5-chloro-5H-isoquinolin-1-one.

Molecular Properties

Compound Name5-chloro-5H-isoquinolin-1-one
PubChem CID71303738
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name5-chloro-5H-isoquinolin-1-one
SMILESO=C1N=CC=C2C1=CC=CC2Cl
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5,8H
InChIKeyYLFWSTQGYMAYOI-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,5-Dihydroisoquinolinone
CID 141331472
5-fluoro-5H-isoquinolin-1-one
CID 71303754
5-(Oxomethylidene)isoquinolin-1-one
CID 74819600
5-Methylideneisoquinolin-1-one
CID 76844803
8-chloro-8H-quinazolin-4-one
CID 85287723
8-chloro-3-methyl-8H-1,7-naphthyridin-2-one
CID 178201966

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5H-isoquinolin-1-one?
The IUPAC name of 5-chloro-5H-isoquinolin-1-one (CID 71303738) is 5-chloro-5H-isoquinolin-1-one.
What is the SMILES notation for 5-chloro-5H-isoquinolin-1-one?
The canonical SMILES for 5-chloro-5H-isoquinolin-1-one is O=C1N=CC=C2C1=CC=CC2Cl.
What is the InChIKey of 5-chloro-5H-isoquinolin-1-one?
The InChIKey is YLFWSTQGYMAYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5,8H.
What are the key properties of 5-chloro-5H-isoquinolin-1-one?
5-chloro-5H-isoquinolin-1-one has a molecular weight of 179.61 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5H-isoquinolin-1-one is sourced from PubChem (CID 71303738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).