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Home > Imidazoles > 64580-34-3
64580-34-3 | Benzonitrile, 2-methyl-4-[(1-methyl-5-nitro-1H-imidazol-2-yl)methoxy]-
CAS No: 64580-34-3 Catalog No: AG006TDX MDL No:
Product Description
Catalog Number:
AG006TDX
Chemical Name:
Benzonitrile, 2-methyl-4-[(1-methyl-5-nitro-1H-imidazol-2-yl)methoxy]-
CAS Number:
64580-34-3
Molecular Formula:
C13H12N4O3
Molecular Weight:
272.2594
IUPAC Name:
2-methyl-4-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
InChI:
InChI=1S/C13H12N4O3/c1-9-5-11(4-3-10(9)6-14)20-8-12-15-7-13(16(12)2)17(18)19/h3-5,7H,8H2,1-2H3
InChI Key:
UNJPPZBYOPFXHK-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C)OCc1ncc(n1C)[N+](=O)[O-]
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.091g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.264g/mol
Monoisotopic Mass:
272.091g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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