4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium

C14H15N2O3+ — CID 169278267

IUPAC4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
SMILESCOc1cc(-c2cc[n+](C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N2O3/c1-10-8-13(16(17)18)14(19-3)9-12(10)11-4-6-15(2)7-5-11/h4-9H,1-3H3/q+1
InChIKeyFCQYBOPUWIXVRT-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.40
Rot. Bonds3

About 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium

4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium (PubChem CID 169278267) has the molecular formula C14H15N2O3+ and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
PubChem CID169278267
Molecular FormulaC14H15N2O3+
Molecular Weight259.29 g/mol
Exact Mass259.11
IUPAC Name4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
SMILESCOc1cc(-c2cc[n+](C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N2O3/c1-10-8-13(16(17)18)14(19-3)9-12(10)11-4-6-15(2)7-5-11/h4-9H,1-3H3/q+1
InChIKeyFCQYBOPUWIXVRT-UHFFFAOYSA-N
XLogP2.40
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
CID 144966532
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-(5-methoxy-2-methyl-4-nitrophenyl)propan-2-amine
CID 122629328
4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium
CID 102040912
N-(5-methoxy-2-methyl-4-nitrophenyl)formamide
CID 168654239
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide
CID 86697969
1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
CID 138620313
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
CID 135157275

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium (CID 169278267) is 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium is COc1cc(-c2cc[n+](C)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium?
The InChIKey is FCQYBOPUWIXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O3/c1-10-8-13(16(17)18)14(19-3)9-12(10)11-4-6-15(2)7-5-11/h4-9H,1-3H3/q+1.
What are the key properties of 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium?
4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium has a molecular weight of 259.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169278267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).