(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one

C9H9NO2 — CID 819572

IUPAC(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2ccccc2[C@@H]1O
InChIInChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1
InChIKeyUCEXMNLISKKYAE-QMMMGPOBSA-N
MW163.18 g/mol
LogP0.76
Rot. Bonds

About (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one

(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one (PubChem CID 819572) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one
PubChem CID819572
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2ccccc2[C@@H]1O
InChIInChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1
InChIKeyUCEXMNLISKKYAE-QMMMGPOBSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one 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

2,3-dihydro-3-hydroxy-2-phenyl-1H-isoindol-1-one
CID 86670
3-Hydroxy-2-(2-methylphenyl)isoindolin-1-one
CID 20854937
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
5-Hydroxy-1-methyl-5-phenylpyrrolidin-2-one
CID 211451
2-(3-Hydroxypropyl)isoindoline-1,3-dione
CID 70160
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
3-Benzyl-3-hydroxy-2-(3-morpholin-4-ylpropyl)isoindolin-1-one
CID 623769
2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one (CID 819572) is (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one is CN1C(=O)c2ccccc2[C@@H]1O.
What is the InChIKey of (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one?
The InChIKey is UCEXMNLISKKYAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one?
(3S)-3-hydroxy-2-methyl-3H-isoindol-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 819572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).