2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium

C81H71F10N15O21 — CID 160974164

About 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium

2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium (PubChem CID 160974164) has the molecular formula C81H71F10N15O21 and a molecular weight of 1780.52 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium
• PubChem CID: 160974164
• Molecular Formula: C81H71F10N15O21
• Molecular Weight: 1780.52 g/mol
• Exact Mass: 1779.48
• IUPAC Name: 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium
• SMILES: COc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].Cc1cc(C(=O)O)ncc1[N+](=O)[O-].Cc1cc(C)c([N+](=O)[O-])cn1.Cc1cc([N+](=O)[O-])cc[n+]1[O-].Cc1cc[n+]([O-])c(C)c1.Cc1cccc[n+]1[O-].Cc1ccnc(C)c1.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C21H14F5N3O5.C20H12F5N3O5.C7H6N2O4.C7H8N2O2.C7H9NO.C7H9N.C6H6N2O3.C6H7NO/c1-33-19-9-15(28-10-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26;21-12-2-1-5-26-19(12)11(10-3-4-18(13(22)6-10)33-20(23,24)25)7-16(29)14-8-17(30)15(9-27-14)28(31)32;1-4-2-5(7(10)11)8-3-6(4)9(12)13;1-5-3-6(2)8-4-7(5)9(10)11;1-6-3-4-8(9)7(2)5-6;1-6-3-4-8-7(2)5-6;1-5-4-6(8(10)11)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-7,9-10,12H,8H2,1H3;1-6,8-9,11H,7H2,(H,27,30);2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3/t12-;11-;;;;;;/m00....../s1
• InChIKey: SYQKFFLWGYXKEA-VVGDSXICSA-N
• XLogP: 15.64
• TPSA: 505.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.52
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium?

The IUPAC name of 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium (CID 160974164) is 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium.

What is the SMILES notation for 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium?

The canonical SMILES for 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium is COc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].Cc1cc(C(=O)O)ncc1[N+](=O)[O-].Cc1cc(C)c([N+](=O)[O-])cn1.Cc1cc([N+](=O)[O-])cc[n+]1[O-].Cc1cc[n+]([O-])c(C)c1.Cc1cccc[n+]1[O-].Cc1ccnc(C)c1.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1.

What is the InChIKey of 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium?

The InChIKey is SYQKFFLWGYXKEA-VVGDSXICSA-N. The full InChI is InChI=1S/C21H14F5N3O5.C20H12F5N3O5.C7H6N2O4.C7H8N2O2.C7H9NO.C7H9N.C6H6N2O3.C6H7NO/c1-33-19-9-15(28-10-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26;21-12-2-1-5-26-19(12)11(10-3-4-18(13(22)6-10)33-20(23,24)25)7-16(29)14-8-17(30)15(9-27-14)28(31)32;1-4-2-5(7(10)11)8-3-6(4)9(12)13;1-5-3-6(2)8-4-7(5)9(10)11;1-6-3-4-8(9)7(2)5-6;1-6-3-4-8-7(2)5-6;1-5-4-6(8(10)11)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-7,9-10,12H,8H2,1H3;1-6,8-9,11H,7H2,(H,27,30);2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3/t12-;11-;;;;;;/m00....../s1.

What are the key properties of 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium?

2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium has a molecular weight of 1780.52 g/mol, XLogP of 15.64, 19 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-nitropyridine;2,4-dimethyl-1-oxidopyridin-1-ium;2,4-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;2-methyl-4-nitro-1-oxidopyridin-1-ium;4-methyl-5-nitropyridine-2-carboxylic acid;2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 160974164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).