3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one

C18H16FN3O3 — CID 18440105

IUPAC3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILESCc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1ccc[n+]([O-])c1
InChIInChI=1S/C18H16FN3O3/c1-11-5-6-13(9-14-8-12(2)18(23)21-20-14)16(19)17(11)25-15-4-3-7-22(24)10-15/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyBZIYSEFLPWXDJB-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.54
Rot. Bonds4

About 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one

3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one (PubChem CID 18440105) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one
PubChem CID18440105
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILESCc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1ccc[n+]([O-])c1
InChIInChI=1S/C18H16FN3O3/c1-11-5-6-13(9-14-8-12(2)18(23)21-20-14)16(19)17(11)25-15-4-3-7-22(24)10-15/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyBZIYSEFLPWXDJB-UHFFFAOYSA-N
XLogP2.54
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one (CID 18440105) is 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one is Cc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1ccc[n+]([O-])c1.
What is the InChIKey of 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is BZIYSEFLPWXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-11-5-6-13(9-14-8-12(2)18(23)21-20-14)16(19)17(11)25-15-4-3-7-22(24)10-15/h3-8,10H,9H2,1-2H3,(H,21,23).
What are the key properties of 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one?
3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 341.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 18440105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).