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Home > Nitro Compounds > 1313714-59-8
1313714-59-8 | 2-Butenoic acid, 2-cyano-3-methyl-4-(4-nitrophenyl)-, ethyl ester
CAS No: 1313714-59-8 Catalog No: AG000W1H MDL No:
Product Description
Catalog Number:
AG000W1H
Chemical Name:
2-Butenoic acid, 2-cyano-3-methyl-4-(4-nitrophenyl)-, ethyl ester
CAS Number:
1313714-59-8
Molecular Formula:
C14H14N2O4
Molecular Weight:
274.2720
IUPAC Name:
ethyl (E)-2-cyano-3-methyl-4-(4-nitrophenyl)but-2-enoate
InChI:
InChI=1S/C14H14N2O4/c1-3-20-14(17)13(9-15)10(2)8-11-4-6-12(7-5-11)16(18)19/h4-7H,3,8H2,1-2H3/b13-10+
InChI Key:
JCRWSWDLIUAFDG-JLHYYAGUSA-N
SMILES:
CCOC(=O)C(=C(Cc1ccc(cc1)[N+](=O)[O-])C)C#N
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
274.095g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.276g/mol
Monoisotopic Mass:
274.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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