4,5-Dimethoxy-2-nitrocinnamic acid

C₁₁H₁₁NO₆CAS 20567-38-8253.21 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ether Nitro

Properties

Molecular formula: C₁₁H₁₁NO₆
Molar mass: 253.21 g/mol
Exact mass: 253.0586 Da
logP: 1.71Crippen estimate
Polar surface area: 98.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

20567-38-8

SMILES

COC1=C(C=C(C(=C1)/C=C/C(=O)O)[N+](=O)[O-])OC

InChIKey

BZIRMMAJZSOLEW-ONEGZZNKSA-N

InChI

InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+

Weigh it out

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Work with 4,5-Dimethoxy-2-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

3,4-Methylenedioxy-6-nitrocinnamic acid6315-90-873 % similar 3-(2,4,5-Trimethoxyphenyl)-2-propenoic acid24160-53-064 % similar DMNB20357-25-959 % similar 3-(2-Nitrophenyl)-2-propenoic acid612-41-957 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-655 % similar 1,2-Dimethoxy-4,5-dinitrobenzene3395-03-755 % similar trans-2-Methoxycinnamic acid1011-54-752 % similar 2-Methoxycinnamic acid6099-03-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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