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

C13H19NO2 — CID 23337631

IUPAC2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2C=CCC(C)C2C1=O
InChIInChI=1S/C13H19NO2/c1-3-4-8-14-12(15)10-7-5-6-9(2)11(10)13(14)16/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyAGMGRKTVLNLWJM-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.98
Rot. Bonds3

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

2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23337631) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID23337631
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2C=CCC(C)C2C1=O
InChIInChI=1S/C13H19NO2/c1-3-4-8-14-12(15)10-7-5-6-9(2)11(10)13(14)16/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyAGMGRKTVLNLWJM-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.98
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-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 23337631) is 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCCCN1C(=O)C2C=CCC(C)C2C1=O.
What is the InChIKey of 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AGMGRKTVLNLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-8-14-12(15)10-7-5-6-9(2)11(10)13(14)16/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23337631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).