2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 3831278

IUPAC2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C)C2C(=O)N(O)C(=O)C2C1
InChIInChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)9(12)11(14)10(8)13/h3,6-8,14H,4H2,1-2H3
InChIKeyQQPOHGCVHYUWIL-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.96
Rot. Bonds

About 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3831278) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3831278
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C)C2C(=O)N(O)C(=O)C2C1
InChIInChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)9(12)11(14)10(8)13/h3,6-8,14H,4H2,1-2H3
InChIKeyQQPOHGCVHYUWIL-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4,6-dimethyl-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 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3831278) is 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC(C)C2C(=O)N(O)C(=O)C2C1.
What is the InChIKey of 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QQPOHGCVHYUWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)9(12)11(14)10(8)13/h3,6-8,14H,4H2,1-2H3.
What are the key properties of 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3831278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).