3-hydroxy-3,5-dimethyl-2H-isoindol-1-one

C10H11NO2 — CID 155187215

IUPAC3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
SMILESCc1ccc2c(c1)C(C)(O)NC2=O
InChIInChI=1S/C10H11NO2/c1-6-3-4-7-8(5-6)10(2,13)11-9(7)12/h3-5,13H,1-2H3,(H,11,12)
InChIKeyCGMLAGRSUKDGOM-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.90
Rot. Bonds

About 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one

3-hydroxy-3,5-dimethyl-2H-isoindol-1-one (PubChem CID 155187215) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
PubChem CID155187215
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
SMILESCc1ccc2c(c1)C(C)(O)NC2=O
InChIInChI=1S/C10H11NO2/c1-6-3-4-7-8(5-6)10(2,13)11-9(7)12/h3-5,13H,1-2H3,(H,11,12)
InChIKeyCGMLAGRSUKDGOM-UHFFFAOYSA-N
XLogP0.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one?
The IUPAC name of 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one (CID 155187215) is 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one is Cc1ccc2c(c1)C(C)(O)NC2=O.
What is the InChIKey of 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one?
The InChIKey is CGMLAGRSUKDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-3-4-7-8(5-6)10(2,13)11-9(7)12/h3-5,13H,1-2H3,(H,11,12).
What are the key properties of 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one?
3-hydroxy-3,5-dimethyl-2H-isoindol-1-one has a molecular weight of 177.20 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,5-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 155187215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).