2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19NO2 — CID 2849747

IUPAC2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIInChI=1S/C17H19NO2/c1-11-8-14-15(9-12(11)2)17(20)18(16(14)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
InChIKeyLWHPATCRRWDZNZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.92
Rot. Bonds2

About 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2849747) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2849747
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIInChI=1S/C17H19NO2/c1-11-8-14-15(9-12(11)2)17(20)18(16(14)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
InChIKeyLWHPATCRRWDZNZ-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.92
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 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2849747) is 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1.
What is the InChIKey of 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LWHPATCRRWDZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-8-14-15(9-12(11)2)17(20)18(16(14)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3.
What are the key properties of 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).