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

C6H6N2O3CAS 21901-41-7154.13 g/mol

Open in Covalent MOL file
ONHN+OO−
Nitro

Properties

Molecular formula
C6H6N2O3
Molar mass
154.13 g/mol
Exact mass
154.0378 Da
Melting point
189–190 °C
logP
0.59Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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
21901-41-7
SMILES
CC1=CC(=O)NC=C1[N+](=O)[O-]
InChIKey
AIEHUZHKFUNHCJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/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), 6.35 (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, 146.5, 121.7, 120.9, 114.4, 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

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Names and synonyms

7 names
  • 2(1H)-Pyridinone, 4-methyl-5-nitro-
  • 2-Pyridinol, 4-methyl-5-nitro-
  • 2-Hydroxy-4-methyl-5-nitropyridine
  • NSC 402987
  • 4-Methyl-5-nitropyridin-2-ol
  • 4-Methyl-5-nitropyridin-2(1H)-one
  • 4-Methyl-5-nitro-1,2-dihydropyridin-2-one

Work with 4-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-Methyl-5-nitro-2(1H)-pyridinone21901-34-849 % similar 2-Hydroxy-5-methyl-3-nitropyridine7464-14-449 % similar 2,4-Dinitrotoluene121-14-249 % similar 1,2-Difluoro-4-methyl-5-nitrobenzene127371-50-049 % similar 2,4-Dimethyl-5-nitroaniline2124-47-249 % similar 4,5-Dichloro-2-nitrotoluene7494-45-349 % similar 1,4-Dimethyl-2-nitrobenzene89-58-749 % similar 4-Nitro-m-xylene89-87-249 % 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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