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

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Related Compounds

2-(6-chloro-1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl nitrate
CID 18949896
2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one
CID 91537013
2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3565937
2-[6-methyl-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]acetate
CID 22025487
ethane;2-(2-methylpropyl)-3-(2-oxopropyl)-3H-isoindol-1-one
CID 142312133
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449045
2-(6-bromo-1-hydroxy-3-oxo-1H-isoindol-2-yl)acetic acid
CID 91444435
4-amino-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 19734623
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660

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).