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843664-90-4 | 2-Butenoic acid, 4-[(4-bromophenyl)amino]-4-oxo-, (2E)-
CAS No: 843664-90-4 Catalog No: AG0055S6 MDL No:MFCD00027402
Product Description
Catalog Number:
AG0055S6
Chemical Name:
2-Butenoic acid, 4-[(4-bromophenyl)amino]-4-oxo-, (2E)-
CAS Number:
843664-90-4
Molecular Formula:
C10H8BrNO3
Molecular Weight:
270.0794
MDL Number:
MFCD00027402
IUPAC Name:
4-(4-bromoanilino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C10H8BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChI Key:
DSNFUZCLEZJCRN-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)Br)/C=C/C(=O)O
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.969g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
270.082g/mol
Monoisotopic Mass:
268.969g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| (Z)-3-[(2-Fluoro-anilino)carbon-yl]prop-2-enoic acid. | Acta crystallographica. Section E, Structure reports online 20110201 |
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