2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO2 — CID 5003903

IUPAC2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO2/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-4,8-10H,5-7H2,1-2H3
InChIKeyRJVDGBPUJARLGF-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.59
Rot. Bonds2

About 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 5003903) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID5003903
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H17NO2/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-4,8-10H,5-7H2,1-2H3
InChIKeyRJVDGBPUJARLGF-UHFFFAOYSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.59
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'}

Analyze 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 5003903) is 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RJVDGBPUJARLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 5003903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).