2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione

C17H14ClNO2 — CID 44568040

IUPAC2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H14ClNO2/c1-17(2)14-9-4-3-8-13(14)15(20)19(16(17)21)12-7-5-6-11(18)10-12/h3-10H,1-2H3
InChIKeyDZUGAZHAFJXQRX-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.80
Rot. Bonds1

About 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione

2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 44568040) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
PubChem CID44568040
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C17H14ClNO2/c1-17(2)14-9-4-3-8-13(14)15(20)19(16(17)21)12-7-5-6-11(18)10-12/h3-10H,1-2H3
InChIKeyDZUGAZHAFJXQRX-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione 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 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione (CID 44568040) is 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is DZUGAZHAFJXQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-17(2)14-9-4-3-8-13(14)15(20)19(16(17)21)12-7-5-6-11(18)10-12/h3-10H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 299.76 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 44568040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).