5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21NO2 — CID 67269952

IUPAC5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CC(C)C)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-4-7-16-14(17)12-6-5-11(8-10(2)3)9-13(12)15(16)18/h4-5,10,12-13H,1,6-9H2,2-3H3
InChIKeyGFNMSKXXBHMRRO-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.54
Rot. Bonds4

About 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269952) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269952
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CC(C)C)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-4-7-16-14(17)12-6-5-11(8-10(2)3)9-13(12)15(16)18/h4-5,10,12-13H,1,6-9H2,2-3H3
InChIKeyGFNMSKXXBHMRRO-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.54
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 5-(2-methylpropyl)-2-prop-2-enyl-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 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269952) is 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(CC(C)C)CC2C1=O.
What is the InChIKey of 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GFNMSKXXBHMRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-7-16-14(17)12-6-5-11(8-10(2)3)9-13(12)15(16)18/h4-5,10,12-13H,1,6-9H2,2-3H3.
What are the key properties of 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).