1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone

C11H13NO2 — CID 12955168

IUPAC1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(CO)cc2C1
InChIInChI=1S/C11H13NO2/c1-8(14)12-5-10-3-2-9(7-13)4-11(10)6-12/h2-4,13H,5-7H2,1H3
InChIKeyWADQYCMUXNSDPX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.04
Rot. Bonds1

About 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 12955168) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID12955168
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(CO)cc2C1
InChIInChI=1S/C11H13NO2/c1-8(14)12-5-10-3-2-9(7-13)4-11(10)6-12/h2-4,13H,5-7H2,1H3
InChIKeyWADQYCMUXNSDPX-UHFFFAOYSA-N
XLogP1.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 12955168) is 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2ccc(CO)cc2C1.
What is the InChIKey of 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is WADQYCMUXNSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(14)12-5-10-3-2-9(7-13)4-11(10)6-12/h2-4,13H,5-7H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 12955168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).