Cas no 408533-80-2 (Benzoic acid,3-(hydroxyamino)-4-nitro-)

Benzoic acid,3-(hydroxyamino)-4-nitro- structure
408533-80-2 structure
Product Name:Benzoic acid,3-(hydroxyamino)-4-nitro-
CAS No:408533-80-2
MF:C7H6N2O5
MW:198.13294172287
CID:326246
Update Time:2024-01-28

Benzoic acid,3-(hydroxyamino)-4-nitro- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3-(hydroxyamino)-4-nitro-
    • Benzoic acid, 3-(hydroxyamino)-4-nitro- (9CI)
    • Inchi: 1S/C7H6N2O5/c10-7(11)4-1-2-6(9(13)14)5(3-4)8-12/h1-3,8,12H,(H,10,11)
    • InChI Key: RUQRPISTFCRAMI-UHFFFAOYSA-N
    • SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(NO)=C1

Computed Properties

  • Exact Mass: 198.028
  • Monoisotopic Mass: 198.028
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 239
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 115A^2
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