2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H13NO2 — CID 2843508

IUPAC2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccccc1
InChIInChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2
InChIKeyQJDASFMHCXUEQK-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.14
Rot. Bonds1

About 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2843508) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2843508
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccccc1
InChIInChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2
InChIKeyQJDASFMHCXUEQK-UHFFFAOYSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Succinanil
CID 66519
N-(4-Methylphenyl)succinimide
CID 75335
Stk246934
CID 300678
N-(4-Fluorophenyl)succinimide
CID 670631
ST4026792
CID 556822
1-(3-Methylphenyl)pyrrolidine-2,5-dione
CID 5150707
N-(3-Trifluoromethylphenyl)succinimide
CID 203867
2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2860972
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methylphenyl)butanamide
CID 6463056
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methylphenyl)butanamide
CID 6464187
2-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16245119

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2843508) is 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccccc1.
What is the InChIKey of 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QJDASFMHCXUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2.
What are the key properties of 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 227.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2843508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).