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Home > Nitro Compounds > 1254177-50-8
1254177-50-8 | Benzenepropanenitrile, 4-methoxy-α-(4-nitrophenyl)-
CAS No: 1254177-50-8 Catalog No: AG000NO7 MDL No:
Product Description
Catalog Number:
AG000NO7
Chemical Name:
Benzenepropanenitrile, 4-methoxy-α-(4-nitrophenyl)-
CAS Number:
1254177-50-8
Molecular Formula:
C16H14N2O3
Molecular Weight:
282.2940
IUPAC Name:
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
InChI:
InChI=1S/C16H14N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-9,14H,10H2,1H3
InChI Key:
SENVQYOKXAKQPG-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CC(c1ccc(cc1)[N+](=O)[O-])C#N
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.1g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.299g/mol
Monoisotopic Mass:
282.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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