5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H21NO2 — CID 20677736

IUPAC5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3CC(C)C(C)CC3C2=O)cc1
InChIInChI=1S/C17H21NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyCBUISVMQAVGSBX-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.17
Rot. Bonds1

About 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 20677736) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID20677736
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3CC(C)C(C)CC3C2=O)cc1
InChIInChI=1S/C17H21NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,11-12,14-15H,8-9H2,1-3H3
InChIKeyCBUISVMQAVGSBX-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.17
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 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 20677736) is 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(N2C(=O)C3CC(C)C(C)CC3C2=O)cc1.
What is the InChIKey of 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CBUISVMQAVGSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10-4-6-13(7-5-10)18-16(19)14-8-11(2)12(3)9-15(14)17(18)20/h4-7,11-12,14-15H,8-9H2,1-3H3.
What are the key properties of 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 271.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 20677736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).