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Home > Nitro Compounds > 6582-07-6
6582-07-6 | 3-(4-methoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
CAS No: 6582-07-6 Catalog No: AG01CAVX MDL No:MFCD00024756
Product Description
Catalog Number:
AG01CAVX
Chemical Name:
3-(4-methoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
CAS Number:
6582-07-6
Molecular Formula:
C16H12N2O3
Molecular Weight:
280.2781
MDL Number:
MFCD00024756
IUPAC Name:
3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
InChI:
InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3
InChI Key:
FJBBWHCHJAMHGD-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)/C=C(/c1ccc(cc1)[N+](=O)[O-])\C#N
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.283g/mol
Monoisotopic Mass:
280.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111101 |
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