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

C9H13NO3 — CID 89276547

IUPAC5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CCC(O)CC2C1=O
InChIInChI=1S/C9H13NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h5-7,11H,2-4H2,1H3
InChIKeyUSAHAOLVNKXWIU-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.24
Rot. Bonds

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

5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 89276547) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID89276547
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CCC(O)CC2C1=O
InChIInChI=1S/C9H13NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h5-7,11H,2-4H2,1H3
InChIKeyUSAHAOLVNKXWIU-UHFFFAOYSA-N
XLogP-0.24
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 ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 89276547) is 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN1C(=O)C2CCC(O)CC2C1=O.
What is the InChIKey of 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is USAHAOLVNKXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h5-7,11H,2-4H2,1H3.
What are the key properties of 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 183.21 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 89276547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).