4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione

C10H11NO2 — CID 15048216

IUPAC4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione
SMILESCC1=CC2C(=O)NC(=O)C2C(C)=C1
InChIInChI=1S/C10H11NO2/c1-5-3-6(2)8-7(4-5)9(12)11-10(8)13/h3-4,7-8H,1-2H3,(H,11,12,13)
InChIKeyDFQOBHWMDDOSBR-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.78
Rot. Bonds

About 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione

4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 15048216) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione
PubChem CID15048216
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione
SMILESCC1=CC2C(=O)NC(=O)C2C(C)=C1
InChIInChI=1S/C10H11NO2/c1-5-3-6(2)8-7(4-5)9(12)11-10(8)13/h3-4,7-8H,1-2H3,(H,11,12,13)
InChIKeyDFQOBHWMDDOSBR-UHFFFAOYSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione (CID 15048216) is 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione is CC1=CC2C(=O)NC(=O)C2C(C)=C1.
What is the InChIKey of 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is DFQOBHWMDDOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-5-3-6(2)8-7(4-5)9(12)11-10(8)13/h3-4,7-8H,1-2H3,(H,11,12,13).
What are the key properties of 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione?
4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 177.20 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 15048216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).