3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium

C17H14N2O2 — CID 18760024

IUPAC3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium
SMILESCOc1ccc(-c2n[n+]([O-])ccc2-c2ccccc2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-15-9-7-14(8-10-15)17-16(11-12-19(20)18-17)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyIJTJENGOFKOHGI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium

3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium (PubChem CID 18760024) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium
PubChem CID18760024
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium
SMILESCOc1ccc(-c2n[n+]([O-])ccc2-c2ccccc2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-15-9-7-14(8-10-15)17-16(11-12-19(20)18-17)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyIJTJENGOFKOHGI-UHFFFAOYSA-N
XLogP3.06
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,6-Bis(4-methoxyphenyl)pyridazine-3-carbonitrile
CID 9901502
3,4-Bis(4-methoxyphenyl)-6-(phenoxy)pyridazine
CID 10178057
5-(3-Isopropoxy-phenyl)-3-phenyl-pyridazine
CID 10401969
3,4-Bis(4-methoxyphenyl)-6-phenylpyridazine
CID 12113842
3-(4-Methoxyphenyl)-6-phenoxypyridazine
CID 141046208
4-(4-Methoxyphenyl)-2-[2-(4-methoxyphenyl)phenyl]triazole
CID 122188130
1-(4-Methoxyphenyl)-2-(4-pyridazynyl)ethylene
CID 5376016
4-[(Z)-2-(2-methoxyphenyl)ethenyl]cinnoline
CID 54602268
3-(4-Methoxyphenyl)-6-[4-(4-methoxyphenyl)phenyl]-4-(trifluoromethyl)pyridazine
CID 16093019
(NE)-N-[[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methylidene]hydroxylamine
CID 139236213
(E)-N-ethoxy-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]methanimine
CID 139236214
(E)-1-[4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxyphenyl]-N-propoxymethanimine
CID 139236215

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium (CID 18760024) is 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium is COc1ccc(-c2n[n+]([O-])ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium?
The InChIKey is IJTJENGOFKOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-15-9-7-14(8-10-15)17-16(11-12-19(20)18-17)13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium?
3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium has a molecular weight of 278.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxido-4-phenylpyridazin-1-ium is sourced from PubChem (CID 18760024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).