2-(4-acetylphenyl)-4-methylisoindole-1,3-dione

C17H13NO3 — CID 46840165

IUPAC2-(4-acetylphenyl)-4-methylisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3
InChIKeyRQFQRVRMHYMTAU-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione

2-(4-acetylphenyl)-4-methylisoindole-1,3-dione (PubChem CID 46840165) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-4-methylisoindole-1,3-dione
PubChem CID46840165
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-(4-acetylphenyl)-4-methylisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3
InChIKeyRQFQRVRMHYMTAU-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-acetylphenyl)-4-methylisoindole-1,3-dione?
The IUPAC name of 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione (CID 46840165) is 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione?
The canonical SMILES for 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione is CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione?
The InChIKey is RQFQRVRMHYMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3.
What are the key properties of 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione?
2-(4-acetylphenyl)-4-methylisoindole-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-4-methylisoindole-1,3-dione is sourced from PubChem (CID 46840165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).