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

C9H11NO2 — CID 12555022

IUPAC4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C9H11NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,5-7H,4H2,1H3,(H,10,11,12)
InChIKeyDZOWMASXFNQOPN-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.47
Rot. Bonds

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

4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 12555022) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID12555022
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CCC2C(=O)NC(=O)C12
InChIInChI=1S/C9H11NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,5-7H,4H2,1H3,(H,10,11,12)
InChIKeyDZOWMASXFNQOPN-UHFFFAOYSA-N
XLogP0.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
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 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 12555022) is 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1C=CCC2C(=O)NC(=O)C12.
What is the InChIKey of 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DZOWMASXFNQOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,5-7H,4H2,1H3,(H,10,11,12).
What are the key properties of 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 12555022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).