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

C17H14ClNO2 — CID 4111936

IUPAC2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H14ClNO2/c1-17(2)14-6-4-3-5-13(14)15(20)19(16(17)21)12-9-7-11(18)8-10-12/h3-10H,1-2H3
InChIKeyWVFAPACCMZDWDE-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.80
Rot. Bonds1

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

2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 4111936) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
PubChem CID4111936
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H14ClNO2/c1-17(2)14-6-4-3-5-13(14)15(20)19(16(17)21)12-9-7-11(18)8-10-12/h3-10H,1-2H3
InChIKeyWVFAPACCMZDWDE-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'}

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Related Compounds

Tesicam
CID 30860
2-(4-Methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 3739108
4,4-Dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2255761
4H-Isoquinoline-1,3-dione, 2-(3-chlorophenyl)-
CID 185484
2-(2-Chlorophenyl)-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 2325104
2-o-Tolyl-4H-isoquinoline-1,3-dione
CID 3811962
2-(2-Fluorophenyl)-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 5067753
2-Phenylisoquinoline-1,3(2h,4h)-dione
CID 276114
1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-
CID 2302143
2-(4-isopropyl-3-methylphenyl)-1,3(2H,4H)-isoquinolinedione
CID 3821462
2-(3,4,5-Trichlorophenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 52952988
n-(2,6-Diethylphenyl)-homophthalimide
CID 9948038

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione (CID 4111936) is 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is WVFAPACCMZDWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-17(2)14-6-4-3-5-13(14)15(20)19(16(17)21)12-9-7-11(18)8-10-12/h3-10H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione?
2-(4-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-(4-chlorophenyl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 4111936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).