PW5

4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

Created:2020-04-29
Last modified:  2020-12-30

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count0
Bond Count30
Aromatic Bond Count6
2D diagram of PW5

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Chemical Component Summary

Name4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
Systematic Name (OpenEye OEToolkits)4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
FormulaC11 H13 Br N2 O3
Molecular Weight301.137
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
SMILESOpenEye OEToolkits2.0.7Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
Canonical SMILESCACTVS3.385 Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
InChIInChI1.03 InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyInChI1.03 AYWBCWUDJKSIMU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155289298