chempirical

5-Nitrofurfural

C5H3NO4CAS 698-63-5141.08 g/mol

Open in Covalent MOL file
ON+OO−O
AldehydeNitro

Properties

Molecular formula
C5H3NO4
Molar mass
141.08 g/mol
Exact mass
141.0062 Da
Melting point
35–36 °C
Boiling point
128–132 °C (at 10 Torr)
logP
1.00Crippen estimate
Polar surface area
73.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
698-63-5
SMILES
O=Cc1ccc([N+](=O)[O-])o1
InChIKey
SXINBFXPADXIEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H

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Names and synonyms

11 names
  • 2-Furancarboxaldehyde, 5-nitro-
  • 2-Furaldehyde, 5-nitro-
  • 5-Nitro-2-furancarboxaldehyde
  • 5-Nitro-2-furaldehyde
  • 5-Nitrofurfuraldehyde
  • 5-Nitro-2-furylcarboxaldehyde
  • 2-Formyl-5-nitrofuran
  • Furadoxyl
  • NSC 111144
  • NSC 5574
  • 5-Nitro-2-furylaldehyde

Work with 5-Nitrofurfural

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

3-(5-Nitro-2-furyl)acrolein1874-22-265 % similar 5-(4-Nitrophenyl)-2-furancarboxaldehyde7147-77-557 % similar 3-(5-Nitro-2-furyl)acrylic acid6281-23-854 % similar 2,5-Furandicarboxaldehyde823-82-552 % similar 5-(3-Nitrophenyl)-2-furaldehyde13148-43-151 % similar Nitrofurazone59-87-048 % similar 5-Nitro-2-furoyl chloride25084-14-445 % similar 5-Nitro-2-furoic acid645-12-545 % similar

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

Elsewhere

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