5E4

2-[(3-bromophenyl)amino]benzoic acid

Created:2015-09-15
Last modified:  2015-11-25

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count0
Bond Count28
Aromatic Bond Count12
2D diagram of 5E4

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Chemical Component Summary

Name2-[(3-bromophenyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)2-[(3-bromophenyl)amino]benzoic acid
FormulaC13 H10 Br N O2
Molecular Weight292.128
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(=O)c1ccccc1Nc2cc(Br)ccc2
SMILESCACTVS3.385OC(=O)c1ccccc1Nc2cccc(Br)c2
SMILESOpenEye OEToolkits1.9.2c1ccc(c(c1)C(=O)O)Nc2cccc(c2)Br
Canonical SMILESCACTVS3.385 OC(=O)c1ccccc1Nc2cccc(Br)c2
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(c(c1)C(=O)O)Nc2cccc(c2)Br
InChIInChI1.03 InChI=1S/C13H10BrNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyInChI1.03 IRGQJNUPNQPHQP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 14952461
ChEMBL CHEMBL23827
COD 4513344