3S1

6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one

Created:2011-06-15
Last modified:  2011-06-15

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count12
2D diagram of 3S1

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Chemical Component Summary

Name6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)6-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
FormulaC16 H13 N O2
Molecular Weight251.28
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c3ccc(c1ccccc1CO)cc3C=CN2
SMILESCACTVS3.370OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
SMILESOpenEye OEToolkits1.7.2c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
Canonical SMILESCACTVS3.370 OCc1ccccc1c2ccc3C(=O)NC=Cc3c2
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
InChIInChI1.03 InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)
InChIKeyInChI1.03 UYPQNXCIONEUFC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53393807