2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione

C17H15NO2 — CID 10491923

IUPAC2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C17H15NO2/c1-11-7-8-12(2)15(9-11)18-16(19)10-13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3
InChIKeyOYOYXFWOWRXQDG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.03
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione

2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 10491923) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID10491923
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)Cc3ccccc3C2=O)c1
InChIInChI=1S/C17H15NO2/c1-11-7-8-12(2)15(9-11)18-16(19)10-13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3
InChIKeyOYOYXFWOWRXQDG-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.03
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 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione (CID 10491923) is 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(C)c(N2C(=O)Cc3ccccc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is OYOYXFWOWRXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-7-8-12(2)15(9-11)18-16(19)10-13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione?
2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 10491923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).