4-Methoxy-3-nitropyridine

C₆H₆N₂O₃CAS 31872-62-5154.13 g/mol

Open in Covalent MOL file

Ether Nitro

Properties

Molecular formula: C₆H₆N₂O₃
Molar mass: 154.13 g/mol
Exact mass: 154.0378 Da
Melting point: 73 °C
Boiling point: 127 °C (at 1 Torr)
logP: 1.00Crippen estimate
Polar surface area: 65.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed87% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage87% of notifiers
H319 Causes serious eye irritation13% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

31872-62-5

SMILES

COc1ccncc1[N+](=O)[O-]

InChIKey

BZPVREXVOZITPF-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.48 (s, 1H), 8.91 (d, J = 4.9 Hz, 1H), 7.07 (d, J = 4.9 Hz, 1H), 3.80 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.1, 156.9, 145.6, 129.0, 110.3, 56.0.

[M + H]+

[M + H]+ Calcd for C6H7N2O3 155.0451

[M + Na]+

[M + Na]+ Calcd for C6H6N2NaO3 177.0271

[M − H]−

[M − H]− Calcd for C6H5N2O3 153.0306

Elemental analysis

Anal. Calcd for C6H6N2O3: C, 46.76; H, 3.92; N, 18.18.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Pyridine, 4-methoxy-3-nitro-
3-Nitro-4-methoxypyridine

Work with 4-Methoxy-3-nitropyridine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Methoxy-3-nitropyridine hydrochloride31872-61-4Salt

Similar compounds

4-Ethoxy-3-nitropyridine1796-84-566 % similar 4-Ethoxy-3-nitropyridine hydrochloride94602-04-761 % similar o-Nitroanisole91-23-660 % similar 4-Amino-3-nitropyridine1681-37-458 % similar 4-Methyl-3-nitropyridine5832-44-058 % similar 1,2-Dimethoxy-4,5-dinitrobenzene3395-03-756 % similar 4-Chloro-3-nitropyridine13091-23-156 % similar 2,4-Dinitroanisole119-27-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-3-methylpyridine N-oxide1074-98-2 4-Amino-2-nitrophenol119-34-6 2-Amino-5-nitrophenol121-88-0 3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-1 6-Methyl-2-nitropyridin-3-ol15128-90-2 2-Methoxy-3-nitropyridine20265-35-4 3-Methoxy-2-nitropyridine20265-37-6 2-Hydroxy-4-methyl-3-nitropyridine21901-18-8

Elsewhere

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