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80167-54-0 | 2-Butenoic acid, 4-[(2-methylphenyl)amino]-4-oxo-, methyl ester, (E)-
CAS No: 80167-54-0 Catalog No: AG005CJZ MDL No:
Product Description
Catalog Number:
AG005CJZ
Chemical Name:
2-Butenoic acid, 4-[(2-methylphenyl)amino]-4-oxo-, methyl ester, (E)-
CAS Number:
80167-54-0
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
methyl 4-(2-methylanilino)-4-oxobut-2-enoate
InChI:
InChI=1S/C12H13NO3/c1-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14)
InChI Key:
OCVCBDZWCVHXIM-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/C(=O)Nc1ccccc1C
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.4
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