3-hydroxy-3-methyl-2H-isoindol-1-one

C9H9NO2 — CID 11205953

IUPAC3-hydroxy-3-methyl-2H-isoindol-1-one
SMILESCC1(O)NC(=O)c2ccccc21
InChIInChI=1S/C9H9NO2/c1-9(12)7-5-3-2-4-6(7)8(11)10-9/h2-5,12H,1H3,(H,10,11)
InChIKeyIUXUJCWMVNQJON-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.60
Rot. Bonds

About 3-hydroxy-3-methyl-2H-isoindol-1-one

3-hydroxy-3-methyl-2H-isoindol-1-one (PubChem CID 11205953) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2H-isoindol-1-one
PubChem CID11205953
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-hydroxy-3-methyl-2H-isoindol-1-one
SMILESCC1(O)NC(=O)c2ccccc21
InChIInChI=1S/C9H9NO2/c1-9(12)7-5-3-2-4-6(7)8(11)10-9/h2-5,12H,1H3,(H,10,11)
InChIKeyIUXUJCWMVNQJON-UHFFFAOYSA-N
XLogP0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-2H-isoindol-1-one?
The IUPAC name of 3-hydroxy-3-methyl-2H-isoindol-1-one (CID 11205953) is 3-hydroxy-3-methyl-2H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-3-methyl-2H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-3-methyl-2H-isoindol-1-one is CC1(O)NC(=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-methyl-2H-isoindol-1-one?
The InChIKey is IUXUJCWMVNQJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-9(12)7-5-3-2-4-6(7)8(11)10-9/h2-5,12H,1H3,(H,10,11).
What are the key properties of 3-hydroxy-3-methyl-2H-isoindol-1-one?
3-hydroxy-3-methyl-2H-isoindol-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2H-isoindol-1-one is sourced from PubChem (CID 11205953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).