2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one

C12H14ClNO2 — CID 25193061

IUPAC2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)c2ccc(Cl)cc2C1O
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)14-10(15)8-5-4-7(13)6-9(8)11(14)16/h4-6,11,16H,1-3H3
InChIKeyVVBUNMNICZXKSW-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.59
Rot. Bonds

About 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one

2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one (PubChem CID 25193061) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one
PubChem CID25193061
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)c2ccc(Cl)cc2C1O
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)14-10(15)8-5-4-7(13)6-9(8)11(14)16/h4-6,11,16H,1-3H3
InChIKeyVVBUNMNICZXKSW-UHFFFAOYSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-hydroxy-3H-isoindol-1-one
CID 3240743
2-[2-(4-chlorophenyl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 5002944
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
2-[(2-chlorophenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 5307375
3-hydroxy-2-(1-phenylethyl)-3H-isoindol-1-one
CID 9550759
2-(2-Aminoethyl)-3-(4-chlorophenyl)-3-hydroxy-1-isoindolinone
CID 330747
(+/-)-cis-2-Benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-enyloxy)isoindolin-1-one
CID 44595458
(+/-)-(R)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 44595460
2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-3-hydroxyisoindolinone
CID 51349563
3-(4-Chlorophenyl)-3-hydroxy-2-phenethylisoindolin-1-one
CID 51349836
2-Pyrrolidinone, 5-(3-chlorophenyl)-5-hydroxy-1-methyl-
CID 3022063
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one (CID 25193061) is 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one is CC(C)(C)N1C(=O)c2ccc(Cl)cc2C1O.
What is the InChIKey of 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one?
The InChIKey is VVBUNMNICZXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2,3)14-10(15)8-5-4-7(13)6-9(8)11(14)16/h4-6,11,16H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one?
2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one has a molecular weight of 239.70 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 25193061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).