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

C12H15NO2 — CID 10242052

IUPAC2-tert-butyl-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H15NO2/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-7,10,14H,1-3H3
InChIKeyXWSTVMBFPMFHDB-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.93
Rot. Bonds

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

2-tert-butyl-3-hydroxy-3H-isoindol-1-one (PubChem CID 10242052) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-3H-isoindol-1-one
PubChem CID10242052
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-tert-butyl-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H15NO2/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-7,10,14H,1-3H3
InChIKeyXWSTVMBFPMFHDB-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(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
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-3-hydroxy-3H-isoindol-1-one (CID 10242052) is 2-tert-butyl-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-3-hydroxy-3H-isoindol-1-one is CC(C)(C)N1C(=O)c2ccccc2C1O.
What is the InChIKey of 2-tert-butyl-3-hydroxy-3H-isoindol-1-one?
The InChIKey is XWSTVMBFPMFHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-7,10,14H,1-3H3.
What are the key properties of 2-tert-butyl-3-hydroxy-3H-isoindol-1-one?
2-tert-butyl-3-hydroxy-3H-isoindol-1-one has a molecular weight of 205.26 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 10242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).