4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione

C18H17NO2 — CID 2255761

IUPAC4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-12-8-10-13(11-9-12)19-16(20)14-6-4-5-7-15(14)18(2,3)17(19)21/h4-11H,1-3H3
InChIKeyVMTIXWPLQVGINM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.46
Rot. Bonds1

About 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione

4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione (PubChem CID 2255761) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
PubChem CID2255761
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-12-8-10-13(11-9-12)19-16(20)14-6-4-5-7-15(14)18(2,3)17(19)21/h4-11H,1-3H3
InChIKeyVMTIXWPLQVGINM-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione (CID 2255761) is 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1.
What is the InChIKey of 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is VMTIXWPLQVGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-8-10-13(11-9-12)19-16(20)14-6-4-5-7-15(14)18(2,3)17(19)21/h4-11H,1-3H3.
What are the key properties of 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione?
4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 2255761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).