WCU

~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine

Created:2017-01-30
Last modified:  2017-10-25

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count31
Aromatic Bond Count12
2D diagram of WCU

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Chemical Component Summary

Name~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
Systematic Name (OpenEye OEToolkits)~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
FormulaC13 H12 N2 O2
Molecular Weight228.247
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1ccccc1Nc2ccc3OCOc3c2
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3
Canonical SMILESCACTVS3.385 Nc1ccccc1Nc2ccc3OCOc3c2
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3
InChIInChI1.03 InChI=1S/C13H12N2O2/c14-10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)17-8-16-12/h1-7,15H,8,14H2
InChIKeyInChI1.03 QMKMDIGODMXIIE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 12445399
ChEMBL CHEMBL2098035