6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium

C13H11FN2O2 — CID 177408550

IUPAC6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium
SMILESCOc1ccc(/C=C(\F)c2cccn[n+]2[O-])cc1
InChIInChI=1S/C13H11FN2O2/c1-18-11-6-4-10(5-7-11)9-12(14)13-3-2-8-15-16(13)17/h2-9H,1H3/b12-9-
InChIKeyGMCKWBBQSUCIIW-XFXZXTDPSA-N
MW246.24 g/mol
LogP2.19
Rot. Bonds3

About 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium

6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium (PubChem CID 177408550) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium
PubChem CID177408550
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium
SMILESCOc1ccc(/C=C(\F)c2cccn[n+]2[O-])cc1
InChIInChI=1S/C13H11FN2O2/c1-18-11-6-4-10(5-7-11)9-12(14)13-3-2-8-15-16(13)17/h2-9H,1H3/b12-9-
InChIKeyGMCKWBBQSUCIIW-XFXZXTDPSA-N
XLogP2.19
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.19
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

3-[(4-Fluorophenyl)methyl]-6-methoxypyridazine
CID 45276200
1-(4-Methoxyphenyl)-2-(4-pyridazynyl)ethylene
CID 5376016
5-Bromo-3-(2-methoxyphenyl)pyridazine
CID 117107079
N-(4-methoxyphenyl)-1-pyridazin-4-ylmethanimine
CID 11127609
3-Methoxy-6-(4-methoxyphenyl)pyridazine
CID 15445189
3-(4-Methoxyphenyl)pyridazine
CID 59738576
6-(4-Methoxyphenyl)-1-oxidopyridazin-1-ium
CID 59738605
4-(4-Methoxyphenyl)-2-methyltriazole
CID 69292886
3-(4-Fluoro-2-methoxyphenyl)-6-methoxypyridazine
CID 56707609
5-(4-Fluoro-3-methoxyphenyl)-3-phenylpyridazine
CID 10401417
5-Methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine
CID 11831960
3-(4-Fluorophenyl)-6-methoxypyridazine
CID 16743682

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium?
The IUPAC name of 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium (CID 177408550) is 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium is COc1ccc(/C=C(\F)c2cccn[n+]2[O-])cc1.
What is the InChIKey of 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium?
The InChIKey is GMCKWBBQSUCIIW-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-18-11-6-4-10(5-7-11)9-12(14)13-3-2-8-15-16(13)17/h2-9H,1H3/b12-9-.
What are the key properties of 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium?
6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium has a molecular weight of 246.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-fluoro-2-(4-methoxyphenyl)ethenyl]-1-oxidopyridazin-1-ium is sourced from PubChem (CID 177408550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).