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126716-40-3 | 2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, ethyl ester
CAS No: 126716-40-3 Catalog No: AG000T56 MDL No:
Product Description
Catalog Number:
AG000T56
Chemical Name:
2-Propenoic acid, 2-cyano-3-(3,4-dihydroxyphenyl)-, ethyl ester
CAS Number:
126716-40-3
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
IUPAC Name:
ethyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI:
InChI=1S/C12H11NO4/c1-2-17-12(16)9(7-13)5-8-3-4-10(14)11(15)6-8/h3-6,14-15H,2H2,1H3
InChI Key:
RAHIHNWEZPLHGV-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1ccc(c(c1)O)O)C#N
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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