chempirical

6-Nitro-2-benzoxazolone

C7H4N2O4CAS 4694-91-1180.12 g/mol

Open in Covalent MOL file
ON+O−NOHO
NitroPhenol

Properties

Molecular formula
C7H4N2O4
Molar mass
180.12 g/mol
Exact mass
180.0171 Da
Melting point
241 °C
logP
1.44Crippen estimate
Polar surface area
89.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1

Identifiers

CAS number
4694-91-1
SMILES
O=[N+]([O-])c1ccc2nc(O)oc2c1
InChIKey
JGYJZHYTADCWIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 2(3H)-Benzoxazolone, 6-nitro-
  • 2-Benzoxazolinone, 6-nitro-
  • 6-Nitro-2(3H)-benzoxazolone
  • 6-Nitrobenzoxazolone
  • 6-Nitrobenzoxazolin-2-one
  • 6-Nitro-3H-benzoxazol-2-one
  • 6-Nitrobenzo[d]oxazol-2(3H)-one

Work with 6-Nitro-2-benzoxazolone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Nitroisatoic anhydride4693-02-167 % similar 2-Methyl-6-nitrobenzoxazole5683-43-265 % similar 6-Chloro-2,3-dihydrobenzoxazol-2-one19932-84-450 % similar 6-Bromo-2(3H)-benzoxazolone19932-85-550 % similar 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-550 % similar 4-Hydroxy-7-nitro-1(2H)-phthalazinone3682-19-748 % similar Coixol532-91-247 % similar 3-Nitrodibenzofuran5410-97-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Carboxybenzofuroxan6086-24-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook