1-methyl-4-(3-nitrophenoxy)pyridin-1-ium

C12H11N2O3+ — CID 10247796

IUPAC1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
SMILESC[n+]1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H11N2O3/c1-13-7-5-11(6-8-13)17-12-4-2-3-10(9-12)14(15)16/h2-9H,1H3/q+1
InChIKeyWTJFGURNPCVZPO-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.21
Rot. Bonds3

About 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium

1-methyl-4-(3-nitrophenoxy)pyridin-1-ium (PubChem CID 10247796) has the molecular formula C12H11N2O3+ and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
PubChem CID10247796
Molecular FormulaC12H11N2O3+
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
SMILESC[n+]1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H11N2O3/c1-13-7-5-11(6-8-13)17-12-4-2-3-10(9-12)14(15)16/h2-9H,1H3/q+1
InChIKeyWTJFGURNPCVZPO-UHFFFAOYSA-N
XLogP2.21
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.21
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'}

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Related Compounds

1-methyl-4-(3-phenylphenoxy)pyridin-1-ium iodide
CID 10340262
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
3-methyl-5-(3-nitrophenoxy)pyridine
CID 23023073
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
[3-nitro-5-(3-nitrophenoxy)phenyl]hydrazine
CID 80912353
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
1-[3-fluoro-4-(3-nitrophenoxy)phenyl]ethanone
CID 61030514
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
N'-hydroxy-2-methyl-4-(3-nitrophenoxy)benzenecarboximidamide
CID 81272991

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium?
The IUPAC name of 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium (CID 10247796) is 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium?
The canonical SMILES for 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium is C[n+]1ccc(Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium?
The InChIKey is WTJFGURNPCVZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O3/c1-13-7-5-11(6-8-13)17-12-4-2-3-10(9-12)14(15)16/h2-9H,1H3/q+1.
What are the key properties of 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium?
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium has a molecular weight of 231.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitrophenoxy)pyridin-1-ium is sourced from PubChem (CID 10247796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).