4H-isoquinolin-1-one

C9H7NO — CID 14941465

IUPAC4H-isoquinolin-1-one
SMILESO=C1N=CCc2ccccc21
InChIInChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4,6H,5H2
InChIKeyCTUXTQBAHKCUIH-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.45
Rot. Bonds

About 4H-isoquinolin-1-one

4H-isoquinolin-1-one (PubChem CID 14941465) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 4H-isoquinolin-1-one.

Molecular Properties

Compound Name4H-isoquinolin-1-one
PubChem CID14941465
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name4H-isoquinolin-1-one
SMILESO=C1N=CCc2ccccc21
InChIInChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4,6H,5H2
InChIKeyCTUXTQBAHKCUIH-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4H-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

Related Compounds

1(2H)-Phthalazinone
CID 8394
2-Methylphthalazin-1-one
CID 313378
Benzoyl isocyanate
CID 78210
2-Methylbenzoyl isothiocyanate
CID 141396
1-Oxoisoindole
CID 191109
Isoquinolin-3(4H)-one
CID 21847974
3-amino-4H-isoquinolin-1-one
CID 23502959
Azafluorenone
CID 67057785
3-(dimethylamino)-4H-isoquinolin-1-one
CID 78225752
N-[(4-fluorophenyl)methylidene]benzamide
CID 10966224
N-[(2-fluorophenyl)methylidene]benzamide
CID 71578949
trifluoroacetaldehyde N-benzoylimine
CID 85959538

Frequently Asked Questions

What is the IUPAC name of 4H-isoquinolin-1-one?
The IUPAC name of 4H-isoquinolin-1-one (CID 14941465) is 4H-isoquinolin-1-one.
What is the SMILES notation for 4H-isoquinolin-1-one?
The canonical SMILES for 4H-isoquinolin-1-one is O=C1N=CCc2ccccc21.
What is the InChIKey of 4H-isoquinolin-1-one?
The InChIKey is CTUXTQBAHKCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4,6H,5H2.
What are the key properties of 4H-isoquinolin-1-one?
4H-isoquinolin-1-one has a molecular weight of 145.16 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-isoquinolin-1-one is sourced from PubChem (CID 14941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).