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1257520-11-8 | 3-Butenoic acid, 4-(4-cyanophenyl)-2-oxo-, methyl ester, (3E)-
CAS No: 1257520-11-8 Catalog No: AG000OMF MDL No:MFCD19053236
Product Description
Catalog Number:
AG000OMF
Chemical Name:
3-Butenoic acid, 4-(4-cyanophenyl)-2-oxo-, methyl ester, (3E)-
CAS Number:
1257520-11-8
Molecular Formula:
C12H9NO3
Molecular Weight:
215.2048
MDL Number:
MFCD19053236
IUPAC Name:
methyl (E)-4-(4-cyanophenyl)-2-oxobut-3-enoate
InChI:
InChI=1S/C12H9NO3/c1-16-12(15)11(14)7-6-9-2-4-10(8-13)5-3-9/h2-7H,1H3/b7-6+
InChI Key:
TWSUJOKSRUZEGR-VOTSOKGWSA-N
SMILES:
COC(=O)C(=O)/C=C/c1ccc(cc1)C#N
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
215.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.208g/mol
Monoisotopic Mass:
215.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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