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89128-08-5 | 3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propanenitrile
CAS No: 89128-08-5 Catalog No: AG003I13 MDL No:MFCD00134458
Product Description
Catalog Number:
AG003I13
Chemical Name:
3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propanenitrile
CAS Number:
89128-08-5
Molecular Formula:
C7H8N4O2
Molecular Weight:
180.1640
MDL Number:
MFCD00134458
IUPAC Name:
3-(2-methyl-4-nitroimidazol-1-yl)propanenitrile
InChI:
InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3
InChI Key:
DXHSGLFIHQQUIN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(c(n1)C)CCC#N
NSC Number:
265259
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.065g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.167g/mol
Monoisotopic Mass:
180.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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