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14533-86-9 | 2-Propenoic acid, 2-cyano-3-phenyl-, methyl ester, (2E)-
CAS No: 14533-86-9 Catalog No: AG001KT5 MDL No:MFCD00025864
Product Description
Catalog Number:
AG001KT5
Chemical Name:
2-Propenoic acid, 2-cyano-3-phenyl-, methyl ester, (2E)-
CAS Number:
14533-86-9
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD00025864
IUPAC Name:
methyl (E)-2-cyano-3-phenylprop-2-enoate
InChI:
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChI Key:
XLNFLJOWTRDNCX-JXMROGBWSA-N
SMILES:
COC(=O)/C(=C/c1ccccc1)/C#N
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
187.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.198g/mol
Monoisotopic Mass:
187.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles. | Nature chemical biology 20120501 |
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