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113519-61-2 | 2-Butenoic acid, 3-[(2,2-dicyano-1-phenylethenyl)amino]-, (Z)- (9CI)
CAS No: 113519-61-2 Catalog No: AG0008VV MDL No:
Product Description
Catalog Number:
AG0008VV
Chemical Name:
2-Butenoic acid, 3-[(2,2-dicyano-1-phenylethenyl)amino]-, (Z)- (9CI)
CAS Number:
113519-61-2
Molecular Formula:
C14H11N3O2
Molecular Weight:
253.2560
IUPAC Name:
3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
InChI:
InChI=1S/C14H11N3O2/c1-10(7-13(18)19)17-14(12(8-15)9-16)11-5-3-2-4-6-11/h2-7,17H,1H3,(H,18,19)
InChI Key:
AVPJUDRCFDUHHV-UHFFFAOYSA-N
SMILES:
N#CC(=C(c1ccccc1)N/C(=C\C(=O)O)/C)C#N
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.261g/mol
Monoisotopic Mass:
253.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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