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

C13H17NO3 — CID 70699956

IUPAC2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(O)N(C(C)(C)C)C2=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3
InChIKeyWRNVOUMBZIWSLR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.94
Rot. Bonds1

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

2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one (PubChem CID 70699956) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
PubChem CID70699956
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(O)N(C(C)(C)C)C2=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3
InChIKeyWRNVOUMBZIWSLR-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
CID 97041575
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977
(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one
CID 131859476
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
2,8-dimethoxy-5-methyl-6H-benzo[c]phenanthridin-6-ol
CID 167513509
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174
(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione
CID 132505420
2,7,9-trimethoxy-9H-fluorene
CID 155898925
1-(2,7-dimethoxy-9H-fluoren-9-yl)pyrrolidine
CID 71339308
2,2,2-trifluoro-N-[(1R,2S)-2-hydroxy-6-methoxy-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 158124392
1-[(1R,2R)-2-hydroxy-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyrrolidin-2-one
CID 67909489

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one (CID 70699956) is 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(O)N(C(C)(C)C)C2=O.
What is the InChIKey of 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The InChIKey is WRNVOUMBZIWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3.
What are the key properties of 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 70699956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).