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89307-44-8 | Benzonitrile, 3-[2-(1-methyl-5-nitro-1H-imidazol-2-yl)ethenyl]-
CAS No: 89307-44-8 Catalog No: AG003YMP MDL No:
Product Description
Catalog Number:
AG003YMP
Chemical Name:
Benzonitrile, 3-[2-(1-methyl-5-nitro-1H-imidazol-2-yl)ethenyl]-
CAS Number:
89307-44-8
Molecular Formula:
C13H10N4O2
Molecular Weight:
254.2441
IUPAC Name:
3-[2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]benzonitrile
InChI:
InChI=1S/C13H10N4O2/c1-16-12(15-9-13(16)17(18)19)6-5-10-3-2-4-11(7-10)8-14/h2-7,9H,1H3
InChI Key:
VJRWLLDZHBPIEF-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C=Cc1ncc(n1C)[N+](=O)[O-]
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.08g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.249g/mol
Monoisotopic Mass:
254.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1
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