Cas no 139605-33-7 (2H-1,4-Benzoxazin-3(4H)-one, 8-nitro-)

2H-1,4-Benzoxazin-3(4H)-one, 8-nitro- structure
139605-33-7 structure
Product Name:2H-1,4-Benzoxazin-3(4H)-one, 8-nitro-
CAS No:139605-33-7
MF:C8H6N2O4
MW:194.144241809845
MDL:MFCD11878409
CID:96640
PubChem ID:38997184
Update Time:2025-04-18

2H-1,4-Benzoxazin-3(4H)-one, 8-nitro- Chemical and Physical Properties

Names and Identifiers

    • 2H-1,4-Benzoxazin-3(4H)-one, 8-nitro-
    • 8-nitro-4H-1,4-benzoxazin-3-one
    • 139605-33-7
    • SY273980
    • CS-0445962
    • AT35501
    • 8-NITRO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
    • 8-NITRO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE
    • SCHEMBL3598751
    • ADAJNAAIVIRINH-UHFFFAOYSA-N
    • 2H-1,4-BENZOXAZIN-3(4H)-ONE, 8-NITRO
    • 8-nitro-2H-1,4-benzoxazin-3(4H)-one
    • MFCD11878409
    • DTXSID60653415
    • AKOS016373437
    • 8-nitro-2 H-1,4-benzoxazin-3(4 H)-one
    • MB11340
    • MDL: MFCD11878409
    • Inchi: 1S/C8H6N2O4/c11-7-4-14-8-5(9-7)2-1-3-6(8)10(12)13/h1-3H,4H2,(H,9,11)
    • InChI Key: ADAJNAAIVIRINH-UHFFFAOYSA-N
    • SMILES: O1CC(NC2C=CC=C(C1=2)[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 194.03278
  • Monoisotopic Mass: 194.03275668g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 0
  • Complexity: 263
  • 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: 0.7
  • Topological Polar Surface Area: 84.2?2

Experimental Properties

  • PSA: 81.47

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