1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride

C13H13ClN2O3 — CID 21332479

IUPAC1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride
SMILESC[n+]1ccccc1OCc1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H13N2O3.ClH/c1-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyWBPGPJURENXVEJ-UHFFFAOYSA-M
MW280.71 g/mol
LogP-1.00
Rot. Bonds4

About 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride

1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride (PubChem CID 21332479) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride
PubChem CID21332479
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride
SMILESC[n+]1ccccc1OCc1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H13N2O3.ClH/c1-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyWBPGPJURENXVEJ-UHFFFAOYSA-M
XLogP-1.00
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 5-1.00
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 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride 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-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-[(3-nitrophenyl)methoxy]pyridine
CID 112788687
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride?
The IUPAC name of 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride (CID 21332479) is 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride.
What is the SMILES notation for 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride?
The canonical SMILES for 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride is C[n+]1ccccc1OCc1cccc([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride?
The InChIKey is WBPGPJURENXVEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2O3.ClH/c1-14-8-3-2-7-13(14)18-10-11-5-4-6-12(9-11)15(16)17;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride?
1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride has a molecular weight of 280.71 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-nitrophenyl)methoxy]pyridin-1-ium chloride is sourced from PubChem (CID 21332479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).