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Home > Imidazoles > 13182-96-2
13182-96-2 | 1H-Imidazole-1-propanenitrile, 4-nitro-
CAS No: 13182-96-2 Catalog No: AG000ZSC MDL No:
Product Description
Catalog Number:
AG000ZSC
Chemical Name:
1H-Imidazole-1-propanenitrile, 4-nitro-
CAS Number:
13182-96-2
Molecular Formula:
C6H6N4O2
Molecular Weight:
166.1374
IUPAC Name:
3-(4-nitroimidazol-1-yl)propanenitrile
InChI:
InChI=1S/C6H6N4O2/c7-2-1-3-9-4-6(8-5-9)10(11)12/h4-5H,1,3H2
InChI Key:
YKPYOLBLHBADLB-UHFFFAOYSA-N
SMILES:
N#CCCn1cnc(c1)[N+](=O)[O-]
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.049g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.14g/mol
Monoisotopic Mass:
166.049g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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