chempirical

6-Nitro-1,3-benzodioxole-5-carboxaldehyde

C8H5NO5CAS 712-97-0195.13 g/mol

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AcetalAldehydeEtherNitro

Properties

Molecular formula
C8H5NO5
Molar mass
195.13 g/mol
Exact mass
195.0168 Da
Melting point
200 °C
logP
1.14Crippen estimate
Polar surface area
78.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Identifiers

CAS number
712-97-0
SMILES
O=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey
NRZWECORTTWSEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2

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Names and synonyms

11 names
  • 1,3-Benzodioxole-5-carboxaldehyde, 6-nitro-
  • Piperonal, 6-nitro-
  • 6-Nitropiperonal
  • o-Nitropiperonal
  • 4,5-(Methylenedioxy)-2-nitrobenzaldehyde
  • 3,4-(Methylenedioxy)-6-nitrobenzaldehyde
  • 6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde
  • NSC 40550
  • NSC 66217
  • 6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde
  • 6-Nitro-2H-1,3-benzodioxole-5-carboxaldehyde

Work with 6-Nitro-1,3-benzodioxole-5-carboxaldehyde

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

3,4-Methylenedioxy-6-nitrocinnamic acid6315-90-859 % similar 6-Nitro-1,3-benzodioxole-5-methanol15341-08-955 % similar 6-Bromo-1,3-benzodioxole-5-carboxaldehyde15930-53-750 % similar 4-Fluoro-2-nitrobenzaldehyde2923-96-850 % similar 4-Methoxy-2-nitrobenzaldehyde22996-21-049 % similar 5-Bromo-2-nitrobenzaldehyde20357-20-449 % similar 5-Fluoro-2-nitrobenzaldehyde395-81-349 % similar 5-Hydroxy-2-nitrobenzaldehyde42454-06-849 % similar

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

Elsewhere

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