chempirical

Dmnb

C9H9NO5CAS 20357-25-9211.17 g/mol

Open in Covalent MOL file
OON+OO−O
AldehydeEtherNitro

Properties

Molecular formula
C9H9NO5
Molar mass
211.17 g/mol
Exact mass
211.0481 Da
Melting point
133 °C
logP
1.42Crippen estimate
Polar surface area
78.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
20357-25-9
SMILES
COc1cc(C=O)c([N+](=O)[O-])cc1OC
InChIKey
YWSPWKXREVSQCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3

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Names and synonyms

8 names
  • Benzaldehyde, 4,5-dimethoxy-2-nitro-
  • Veratraldehyde, 6-nitro-
  • 4,5-Dimethoxy-2-nitrobenzaldehyde
  • 3,4-Dimethoxy-6-nitrobenzaldehyde
  • 6-Nitroveratraldehyde
  • 4-O-Methyl-6-nitrovanillin
  • 2-Nitro-4,5-dimethoxybenzaldehyde
  • NSC 65590

Reactions

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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-carboxaldehyde712-97-068 % similar 4-Methoxy-2-nitrobenzaldehyde22996-21-064 % similar 3-Methoxy-2-nitrobenzaldehyde53055-05-362 % similar 2-Methoxy-4-nitrobenzaldehyde136507-15-860 % similar 4-Methoxy-3-nitrobenzaldehyde31680-08-760 % similar 2,4,5-Trimethoxybenzaldehyde4460-86-056 % similar 5-Nitrovanillin6635-20-756 % similar 2,5-Dimethoxy-4-nitrobenzenamine6313-37-754 % similar

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

Same formula

4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-6 Methyl 2-methoxy-5-nitrobenzoate34841-11-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook