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

C9H11NO2 — CID 19995477

IUPAC2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,6-7H,3,5H2,1H3
InChIKeyOFUOCDCLFXWTIG-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.57
Rot. Bonds

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

2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 19995477) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID19995477
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,6-7H,3,5H2,1H3
InChIKeyOFUOCDCLFXWTIG-UHFFFAOYSA-N
XLogP0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.57
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-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 19995477) is 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)C2C=CCCC2C1=O.
What is the InChIKey of 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OFUOCDCLFXWTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 19995477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).