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

C12H15NO3 — CID 143664494

IUPAC3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)(O)CN1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H15NO3/c1-12(2,16)7-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-6,10,14,16H,7H2,1-2H3
InChIKeyVBQAQPCGFPGTGS-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.90
Rot. Bonds2

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

3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (PubChem CID 143664494) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
PubChem CID143664494
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)(O)CN1C(=O)c2ccccc2C1O
InChIInChI=1S/C12H15NO3/c1-12(2,16)7-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-6,10,14,16H,7H2,1-2H3
InChIKeyVBQAQPCGFPGTGS-UHFFFAOYSA-N
XLogP0.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (CID 143664494) is 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is CC(C)(O)CN1C(=O)c2ccccc2C1O.
What is the InChIKey of 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is VBQAQPCGFPGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,16)7-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-6,10,14,16H,7H2,1-2H3.
What are the key properties of 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 221.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 143664494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).