5H-isoquinolin-1-one

C9H7NO — CID 141331472

IUPAC5H-isoquinolin-1-one
SMILESO=C1N=CC=C2CC=CC=C12
InChIInChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4-6H,3H2
InChIKeyOCJVCZPWCDFFGF-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.41
Rot. Bonds

About 5H-isoquinolin-1-one

5H-isoquinolin-1-one (PubChem CID 141331472) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 5H-isoquinolin-1-one.

Molecular Properties

Compound Name5H-isoquinolin-1-one
PubChem CID141331472
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name5H-isoquinolin-1-one
SMILESO=C1N=CC=C2CC=CC=C12
InChIInChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4-6H,3H2
InChIKeyOCJVCZPWCDFFGF-UHFFFAOYSA-N
XLogP1.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5H-isoquinolin-1-one?
The IUPAC name of 5H-isoquinolin-1-one (CID 141331472) is 5H-isoquinolin-1-one.
What is the SMILES notation for 5H-isoquinolin-1-one?
The canonical SMILES for 5H-isoquinolin-1-one is O=C1N=CC=C2CC=CC=C12.
What is the InChIKey of 5H-isoquinolin-1-one?
The InChIKey is OCJVCZPWCDFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4-6H,3H2.
What are the key properties of 5H-isoquinolin-1-one?
5H-isoquinolin-1-one has a molecular weight of 145.16 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-isoquinolin-1-one is sourced from PubChem (CID 141331472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).