chempirical

5-Nitrofurfural diacetate

C9H9NO7CAS 92-55-7243.17 g/mol

Open in Covalent MOL file
OOOON+OO−O
AcetalEsterNitro

Properties

Molecular formula
C9H9NO7
Molar mass
243.17 g/mol
Exact mass
243.0379 Da
Melting point
91 °C
logP
1.31Crippen estimate
Polar surface area
108.9 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
4

Identifiers

CAS number
92-55-7
SMILES
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
InChIKey
HSXKWKJCZNRMJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

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

Names and synonyms

11 names
  • Methanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate
  • Methanediol, (5-nitro-2-furanyl)-, diacetate (ester)
  • 2-Furanmethanediol, 5-nitro-, diacetate
  • 2-(Diacetoxymethyl)-5-nitrofuran
  • 5-Nitrofurfurylidene diacetate
  • 5-Nitro-2-furanmethanediol diacetate
  • 5-Nitrofuraldehyde diacetate
  • 5-Nitro-2-furfurylidene diacetate
  • NSC 5411
  • (Acetyloxy)(5-nitrofuran-2-yl)methyl acetate
  • (Acetyloxy)(5-nitro-2-furyl)methyl acetate

Work with 5-Nitrofurfural diacetate

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

Methyl 5-nitro-2-furoate1874-23-346 % similar 5-Nitro-2-furoyl chloride25084-14-442 % similar 5-Nitro-2-furoic acid645-12-542 % similar 4-Nitrophenyl acetate830-03-542 % similar Phenylmethanediol diacetate581-55-540 % similar 5-Nitrofurfural698-63-539 % similar 3-(5-Nitro-2-furyl)acrylic acid6281-23-838 % similar Nifuratel4936-47-436 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook