3-(hydroxymethyl)-3,4-dihydroisochromen-1-one

C10H10O3 — CID 85204025

IUPAC3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(CO)Cc2ccccc21
InChIInChI=1S/C10H10O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-4,8,11H,5-6H2
InChIKeyLHDAHLVGQKCDGO-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.76
Rot. Bonds1

About 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one

3-(hydroxymethyl)-3,4-dihydroisochromen-1-one (PubChem CID 85204025) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
PubChem CID85204025
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(CO)Cc2ccccc21
InChIInChI=1S/C10H10O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-4,8,11H,5-6H2
InChIKeyLHDAHLVGQKCDGO-UHFFFAOYSA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one (CID 85204025) is 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one is O=C1OC(CO)Cc2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The InChIKey is LHDAHLVGQKCDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-4,8,11H,5-6H2.
What are the key properties of 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one has a molecular weight of 178.19 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 85204025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).