CAS 5470-66-6|2-Methyl-4-nitropyridinium-1-olate|4-Nitro-2-picoline N-oxide|2-Methyl-4-nitropyridine N-oxide|2-methyl-4-nitropyridin-1-ium-1-olate|4-Nitro-2-picoline-N-oxide|2-methyl-4-nitropyridin-...

General Information

Structure

Molecular Formula

C₆H₆N₂O₃

Molecular Mass

154.12344

Exact Mass

154.03784206

Charge

InChI

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

InChIKey

FTTIAVRPJGCXAC-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc[n+](c(c1)C)[O-]

Isomeric Smiles

[N+](=O)([O-])c1cc([n+]([O-])cc1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.38149267

LogD (pH = 7.4)

-0.38149142

Log P

-0.38149142

Molar Refractivity

38.3749

Polarizability

13.6497345

Polar Surface Area

70.08

Rotatable Bonds

Lipinski's Rule of Five

true

Acid pKa

18.455158

Data Source

Names and Identifiers

Synonyms

2-Methyl-4-nitropyridinium-1-olate4-Nitro-2-picoline-N-oxide2-Methyl-4-nitropyridine N-oxide4-Nitro-2-picoline N-oxide4-Nitro-2-picoline N-oxide2-Methyl-4-nitropyridine 1-oxide4-硝基-2-甲基吡啶 N-氧化物4-NITRO-2-PICOLINE N-OXIDE4-Nitro-2-methylpyridine 1-OxideNSC 279624-Nitro-α-picoline N-Oxide4-硝基-2-甲基吡啶-N-氧化物2-methyl-4-nitropyridin-1-ium-1-olate

IUPAC Traditional name

2-methyl-4-nitropyridin-1-ium-1-olate 2-methyl-4-nitro-1$l^{5}-pyridin-1-one

IUPAC name

2-methyl-4-nitropyridin-1-ium-1-olate 2-methyl-4-nitro-1$l^{5}-pyridin-1-one

Names and Identifiers

Registration numbers

MDL Number

MFCD00014625

CAS Number

5470-66-6

Beilstein Number

135501