2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione

C17H15NO3 — CID 58933230

IUPAC2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C3=C(C)C=CCC3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-4,6-9,14H,5H2,1-2H3
InChIKeyRFJFGYKJROMLSI-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.65
Rot. Bonds2

About 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione

2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione (PubChem CID 58933230) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione
PubChem CID58933230
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C3=C(C)C=CCC3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-4,6-9,14H,5H2,1-2H3
InChIKeyRFJFGYKJROMLSI-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide
CID 58933225
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746061
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione
CID 4971148
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid
CID 167333136
4-methyl-2-phenyl-6,6a-dihydro-5H-cyclopenta[c]pyrrole-1,3-dione
CID 72723683

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione (CID 58933230) is 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione is CC(=O)c1ccc(N2C(=O)C3=C(C)C=CCC3C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is RFJFGYKJROMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-4,6-9,14H,5H2,1-2H3.
What are the key properties of 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione?
2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 58933230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).