2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one

C14H14ClF2N3O2 — CID 18717244

IUPAC2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
SMILESCc1cc(Cl)c(C)[n+]([O-])c1-n1nc(C)c(C(C)(F)F)cc1=O
InChIInChI=1S/C14H14ClF2N3O2/c1-7-5-11(15)9(3)20(22)13(7)19-12(21)6-10(8(2)18-19)14(4,16)17/h5-6H,1-4H3
InChIKeyOHOLSMXUURZYCR-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.56
Rot. Bonds2

About 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one

2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one (PubChem CID 18717244) has the molecular formula C14H14ClF2N3O2 and a molecular weight of 329.73 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
PubChem CID18717244
Molecular FormulaC14H14ClF2N3O2
Molecular Weight329.73 g/mol
Exact Mass329.07
IUPAC Name2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
SMILESCc1cc(Cl)c(C)[n+]([O-])c1-n1nc(C)c(C(C)(F)F)cc1=O
InChIInChI=1S/C14H14ClF2N3O2/c1-7-5-11(15)9(3)20(22)13(7)19-12(21)6-10(8(2)18-19)14(4,16)17/h5-6H,1-4H3
InChIKeyOHOLSMXUURZYCR-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one (CID 18717244) is 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one is Cc1cc(Cl)c(C)[n+]([O-])c1-n1nc(C)c(C(C)(F)F)cc1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one?
The InChIKey is OHOLSMXUURZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2/c1-7-5-11(15)9(3)20(22)13(7)19-12(21)6-10(8(2)18-19)14(4,16)17/h5-6H,1-4H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one?
2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one has a molecular weight of 329.73 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-dimethyl-1-oxidopyridin-1-ium-2-yl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 18717244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).