3-Methyl-5-nitro-2(1H)-pyridinone

C₆H₆N₂O₃CAS 21901-34-8154.13 g/mol

Open in Covalent MOL file

Nitro

Properties

Molecular formula: C₆H₆N₂O₃
Molar mass: 154.13 g/mol
Exact mass: 154.0378 Da
Melting point: 228.5–229.5 °C
logP: 0.59Crippen estimate
Polar surface area: 76.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed91.8% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage91.8% of notifiers
H335 May cause respiratory irritation98.6% of notifiers

Aggregated from 73 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

21901-34-8

SMILES

CC1=CC(=CNC1=O)[N+](=O)[O-]

InChIKey

FPTYZBDNBMVYCL-UHFFFAOYSA-N

InChI

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

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.44 (d, J = 5.0 Hz, 1H), 6.73 (s, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 1.71 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.8, 133.5, 127.4, 121.7, 120.9, 17.2.

[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

11 names

2(1H)-Pyridinone, 3-methyl-5-nitro-
2-Pyridinol, 3-methyl-5-nitro-
2-Hydroxy-3-methyl-5-nitropyridine
6-Hydroxy-5-methyl-3-nitropyridine
3-Methyl-5-nitro-2-pyridinol
NSC 63888
3-Methyl-5-nitropyridin-2(1H)-one
2-Hydroxy-5-nitro-3-picoline
3-Methyl-5-nitro-1H-pyridin-2-one
3-Methyl-5-nitro-1,2-dihydropyridin-2-one
3-Methyl-5-nitro-2-pyridone

Work with 3-Methyl-5-nitro-2(1H)-pyridinone

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

3,5-Dinitro-2(1H)-pyridinone2980-33-865 % similar 3-Bromo-5-nitro-2(1H)-pyridinone15862-33-661 % similar 3-Chloro-5-nitro-2(1H)-pyridinone22353-38-461 % similar 2-Hydroxy-5-nitro-3-(trifluoromethyl)pyridine99368-66-856 % similar 2-Hydroxy-5-nitronicotinic acid6854-07-554 % similar 2-Hydroxy-5-methyl-3-nitropyridine7464-14-453 % similar 4-Nitro-o-xylene99-51-451 % similar 1-Iodo-2-methyl-4-nitrobenzene5326-38-551 % 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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