6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

C9H15NO2 — CID 90918440

IUPAC6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESCC1C(O)CCC2CNC(=O)C21
InChIInChI=1S/C9H15NO2/c1-5-7(11)3-2-6-4-10-9(12)8(5)6/h5-8,11H,2-4H2,1H3,(H,10,12)
InChIKeyFYGRMLKYLACURE-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.14
Rot. Bonds

About 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (PubChem CID 90918440) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.

Molecular Properties

Compound Name6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
PubChem CID90918440
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESCC1C(O)CCC2CNC(=O)C21
InChIInChI=1S/C9H15NO2/c1-5-7(11)3-2-6-4-10-9(12)8(5)6/h5-8,11H,2-4H2,1H3,(H,10,12)
InChIKeyFYGRMLKYLACURE-UHFFFAOYSA-N
XLogP0.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The IUPAC name of 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (CID 90918440) is 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.
What is the SMILES notation for 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The canonical SMILES for 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is CC1C(O)CCC2CNC(=O)C21.
What is the InChIKey of 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The InChIKey is FYGRMLKYLACURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-7(11)3-2-6-4-10-9(12)8(5)6/h5-8,11H,2-4H2,1H3,(H,10,12).
What are the key properties of 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is sourced from PubChem (CID 90918440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).