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913706-12-4 | 1H-Benzimidazole-1-acetonitrile, 2-methyl-5-nitro-
CAS No: 913706-12-4 Catalog No: AG006NLD MDL No:
Product Description
Catalog Number:
AG006NLD
Chemical Name:
1H-Benzimidazole-1-acetonitrile, 2-methyl-5-nitro-
CAS Number:
913706-12-4
Molecular Formula:
C10H8N4O2
Molecular Weight:
216.1961
IUPAC Name:
2-(2-methyl-5-nitrobenzimidazol-1-yl)acetonitrile
InChI:
InChI=1S/C10H8N4O2/c1-7-12-9-6-8(14(15)16)2-3-10(9)13(7)5-4-11/h2-3,6H,5H2,1H3
InChI Key:
CCXBLLBERDGJRZ-UHFFFAOYSA-N
SMILES:
N#CCn1c(C)nc2c1ccc(c2)[N+](=O)[O-]
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.065g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.2g/mol
Monoisotopic Mass:
216.065g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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