2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C9H13NO3 — CID 15593377

IUPAC2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(O)C(=O)C2C1
InChIInChI=1S/C9H13NO3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h5-7,13H,2-4H2,1H3
InChIKeyJYUWTWHINADSOY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.80
Rot. Bonds

About 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15593377) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID15593377
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(O)C(=O)C2C1
InChIInChI=1S/C9H13NO3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h5-7,13H,2-4H2,1H3
InChIKeyJYUWTWHINADSOY-UHFFFAOYSA-N
XLogP0.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-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

Related Compounds

2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione
CID 224981
1H-Isoindole-1,3(2H)-dione, hexahydro-2-hydroxy-, (3aR,7aS)-rel-
CID 1549694
N-iodohexahydrophthalimide
CID 132049946
5-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4370349
potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione
CID 134969486
2,5-Dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10035239
2-Ethyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10375411
2-Hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11412759
5-Methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18740204
5-Methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18740209
n-Ethoxyhexa-hydrophthalimide
CID 18945617
5-Methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile
CID 19760434

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15593377) is 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(O)C(=O)C2C1.
What is the InChIKey of 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is JYUWTWHINADSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h5-7,13H,2-4H2,1H3.
What are the key properties of 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 183.21 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).