2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one

C17H23NO2 — CID 104550204

IUPAC2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1CCCCC1CO
InChIInChI=1S/C17H23NO2/c19-12-15-7-2-1-6-14(15)11-18-10-9-13-5-3-4-8-16(13)17(18)20/h3-5,8,14-15,19H,1-2,6-7,9-12H2
InChIKeyWMYDVUXZHIFGJV-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.48
Rot. Bonds3

About 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one

2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104550204) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104550204
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1CCCCC1CO
InChIInChI=1S/C17H23NO2/c19-12-15-7-2-1-6-14(15)11-18-10-9-13-5-3-4-8-16(13)17(18)20/h3-5,8,14-15,19H,1-2,6-7,9-12H2
InChIKeyWMYDVUXZHIFGJV-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 104550204) is 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CC1CCCCC1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WMYDVUXZHIFGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-12-15-7-2-1-6-14(15)11-18-10-9-13-5-3-4-8-16(13)17(18)20/h3-5,8,14-15,19H,1-2,6-7,9-12H2.
What are the key properties of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104550204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).