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

C16H13NO2 — CID 44575139

IUPAC3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2CO)cc2ccccc12
InChIInChI=1S/C16H13NO2/c18-10-12-6-2-3-7-13(12)15-9-11-5-1-4-8-14(11)16(19)17-15/h1-9,18H,10H2,(H,17,19)
InChIKeyFQGFQBFZUQZSPD-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.69
Rot. Bonds2

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

3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 44575139) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID44575139
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2CO)cc2ccccc12
InChIInChI=1S/C16H13NO2/c18-10-12-6-2-3-7-13(12)15-9-11-5-1-4-8-14(11)16(19)17-15/h1-9,18H,10H2,(H,17,19)
InChIKeyFQGFQBFZUQZSPD-UHFFFAOYSA-N
XLogP2.69
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 826787
CID 826787
CID 99176
CID 99176
CID 53393807
CID 53393807
CID 118725946
CID 118725946
CID 4147605
CID 4147605
CID 675823
CID 675823
CID 135972855
CID 135972855
CID 136274369
CID 136274369
CID 4271052
CID 4271052
CID 44575140
CID 44575140
CID 44575141
CID 44575141
CID 9300318
CID 9300318

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one (CID 44575139) is 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2CO)cc2ccccc12.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is FQGFQBFZUQZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-10-12-6-2-3-7-13(12)15-9-11-5-1-4-8-14(11)16(19)17-15/h1-9,18H,10H2,(H,17,19).
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one?
3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 251.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 44575139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).