5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one

C12H14ClNO2 — CID 22025424

IUPAC5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccc(Cl)cc2C1O
InChIInChI=1S/C12H14ClNO2/c1-7(2)6-14-11(15)9-4-3-8(13)5-10(9)12(14)16/h3-5,7,12,16H,6H2,1-2H3
InChIKeyDSZIBQSBTYIJHM-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.44
Rot. Bonds2

About 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one

5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 22025424) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID22025424
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccc(Cl)cc2C1O
InChIInChI=1S/C12H14ClNO2/c1-7(2)6-14-11(15)9-4-3-8(13)5-10(9)12(14)16/h3-5,7,12,16H,6H2,1-2H3
InChIKeyDSZIBQSBTYIJHM-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-3-hydroxy-2-(2-methylpropyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one (CID 22025424) is 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one is CC(C)CN1C(=O)c2ccc(Cl)cc2C1O.
What is the InChIKey of 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is DSZIBQSBTYIJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7(2)6-14-11(15)9-4-3-8(13)5-10(9)12(14)16/h3-5,7,12,16H,6H2,1-2H3.
What are the key properties of 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one?
5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 239.70 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 22025424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).