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

C15H15NO2 — CID 2731923

IUPAC5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C15H15NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3
InChIKeyASZMUCNZOBZRBK-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.53
Rot. Bonds1

About 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2731923) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2731923
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C15H15NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3
InChIKeyASZMUCNZOBZRBK-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2731923) is 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ASZMUCNZOBZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-10-7-8-12-13(9-10)15(18)16(14(12)17)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3.
What are the key properties of 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 241.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2731923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).