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89862-77-1 | 2-Pentenoic acid, 5-oxo-5-(phenylamino)-, methyl ester, (E)-
CAS No: 89862-77-1 Catalog No: AG003XC3 MDL No:
Product Description
Catalog Number:
AG003XC3
Chemical Name:
2-Pentenoic acid, 5-oxo-5-(phenylamino)-, methyl ester, (E)-
CAS Number:
89862-77-1
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
methyl 5-anilino-5-oxopent-2-enoate
InChI:
InChI=1S/C12H13NO3/c1-16-12(15)9-5-8-11(14)13-10-6-3-2-4-7-10/h2-7,9H,8H2,1H3,(H,13,14)
InChI Key:
KQWPJKQHALBUDE-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CC(=O)Nc1ccccc1
Properties
Complexity:
267
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:
5
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.3
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