3-(hydroxymethyl)-2,3-dihydroisoindol-1-one

C9H9NO2 — CID 119088605

IUPAC3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CO)c2ccccc21
InChIInChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-4,8,11H,5H2,(H,10,12)
InChIKeyDUEPZMALFZDUAN-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.46
Rot. Bonds1

About 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one

3-(hydroxymethyl)-2,3-dihydroisoindol-1-one (PubChem CID 119088605) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
PubChem CID119088605
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CO)c2ccccc21
InChIInChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-4,8,11H,5H2,(H,10,12)
InChIKeyDUEPZMALFZDUAN-UHFFFAOYSA-N
XLogP0.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763
3-(quinolin-2-ylmethyl)-2,3-dihydroisoindol-1-one
CID 130474109
3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 157020034
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
3-(2-hydroxyethylamino)-2,3-dihydroisoindol-1-one
CID 13319457
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-pyridin-4-ylacetamide
CID 96557176
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one (CID 119088605) is 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one is O=C1NC(CO)c2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is DUEPZMALFZDUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-4,8,11H,5H2,(H,10,12).
What are the key properties of 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one?
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 119088605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).