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Home> Encyclopedia > Hot Product Listed 1   > 1H-Benzimidazole,4-methyl-7-nitro-
101420-63-7 structure

1H-Benzimidazole,4-methyl-7-nitro-

Iupac Name:4-methyl-7-nitro-1H-benzimidazole
CAS No.:101420-63-7
Molecular Weight:177.163
Molecular Formula:C8H7N3O2 (isomer)
Names and Identifiers
Synonyms

4-methyl-7-nitro-1h-benzimidazole 4-methyl-7-nitro-1h-benzo[d]imidazole AK432420 AKOS027394198 Benzimidazole,4-methyl-7-nitro- (6CI) KB-291138 ZINC204912982

Inchi
InChI=1S/C8H7N3O2/c1-5-2-3-6(11(12)13)8-7(5)9-4-10-8/h2-4H,1H3,(H,9,10)
InChkey
VHOZELJWOZJICK-UHFFFAOYSA-N
Canonical Smiles
CC1=C2C(=C(C=C1)[N+](=O)[O-])NC=N2
Computational chemical data
  • Molecular Weight:177.163g/mol
  • Molecular Formula:C8H7N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:177.054
  • Monoisotopic Mass:177.054
  • Complexity:216
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:74.5A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAUAAAADAiBHgQ30LbZ0ACh AyRjZwCCgC2xEqAp2aAodJqIaKLA2dGUJAhogIJIyCcQgAAOCAAAQAQCACAQAACACAQAQAAAAAAA AA==
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