3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one

C17H15NO3 — CID 44575142

IUPAC3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3ccccc3c(=O)[nH]2)c(CO)c1
InChIInChI=1S/C17H15NO3/c1-21-13-6-7-14(12(8-13)10-19)16-9-11-4-2-3-5-15(11)17(20)18-16/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyQBQCDCDFOAJLDG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.70
Rot. Bonds3

About 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one

3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one (PubChem CID 44575142) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one
PubChem CID44575142
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3ccccc3c(=O)[nH]2)c(CO)c1
InChIInChI=1S/C17H15NO3/c1-21-13-6-7-14(12(8-13)10-19)16-9-11-4-2-3-5-15(11)17(20)18-16/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyQBQCDCDFOAJLDG-UHFFFAOYSA-N
XLogP2.70
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one (CID 44575142) is 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one is COc1ccc(-c2cc3ccccc3c(=O)[nH]2)c(CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one?
The InChIKey is QBQCDCDFOAJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-13-6-7-14(12(8-13)10-19)16-9-11-4-2-3-5-15(11)17(20)18-16/h2-9,19H,10H2,1H3,(H,18,20).
What are the key properties of 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one?
3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one has a molecular weight of 281.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4-methoxyphenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 44575142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).