2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium

C7H8N2O3 — CID 20945

IUPAC2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
SMILESCc1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3
InChIKeyLFPUGENPUAERSG-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.85
Rot. Bonds1

About 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium

2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium (PubChem CID 20945) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
PubChem CID20945
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
SMILESCc1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3
InChIKeyLFPUGENPUAERSG-UHFFFAOYSA-N
XLogP0.85
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Nitropyridine N-oxide
CID 14300
2,6-Dimethyl-3-nitropyridine
CID 84958
2,6-Dimethylpyridine N-oxide
CID 14083
4-Nitropyridine
CID 70734
4-Amino-2,6-dimethylpyridine
CID 77047
Pyridine, 2-methyl-4-nitro-, 1-oxide
CID 95291
Pyridine, 2-methyl-4-nitro-
CID 98849
2,6-Dichloro-4-nitropyridine-N-oxide
CID 2784721
2,5-Dimethyl-1-(3-nitrophenyl)pyrrole
CID 2801654
2,6-Dichloro-4-nitropyridine
CID 3841070
1,2,6-Trimethyl-3-nitropyridinium iodide
CID 13791159
2-Chloro-6-methyl-4-nitropyridine
CID 298607

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium (CID 20945) is 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium is Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-].
What is the InChIKey of 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is LFPUGENPUAERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3.
What are the key properties of 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium?
2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 168.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 20945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).