chempirical

3,4-Methylenedioxy-6-nitrocinnamic acid

C10H7NO6CAS 6315-90-8237.17 g/mol

Open in Covalent MOL file
OHON+OO−OO
AcetalAlkeneCarboxylic acidEtherNitro

Properties

Molecular formula
C10H7NO6
Molar mass
237.17 g/mol
Exact mass
237.0273 Da
Melting point
273–275 °C (decomposes)
logP
1.42Crippen estimate
Polar surface area
98.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
6315-90-8
SMILES
O=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey
GJAIAEVUUHUHTE-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)

Weigh it out

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Names and synonyms

5 names
  • 2-Propenoic acid, 3-(6-nitro-1,3-benzodioxol-5-yl)-
  • Cinnamic acid, 4,5-(methylenedioxy)-2-nitro-
  • 3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
  • 3-(4,5-Methylenedioxy-2-nitrophenyl)acrylic acid
  • NSC 21034

Work with 3,4-Methylenedioxy-6-nitrocinnamic acid

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

6-Nitro-1,3-benzodioxole-5-carboxaldehyde712-97-059 % similar 3-(2-Nitrophenyl)-2-propenoic acid612-41-957 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-051 % similar 6-Nitro-1,3-benzodioxole-5-methanol15341-08-949 % similar 4-Nitrocinnamic acid619-89-646 % similar trans-4-Nitrocinnamic acid882-06-446 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-045 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-044 % similar

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

Elsewhere

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