6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

C15H14F2N4O2 — CID 18717408

IUPAC6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(C#N)c(C)[n+]([O-])c1-n1ncc(C(C)(F)F)c(C)c1=O
InChIInChI=1S/C15H14F2N4O2/c1-8-5-11(6-18)10(3)21(23)13(8)20-14(22)9(2)12(7-19-20)15(4,16)17/h5,7H,1-4H3
InChIKeyPGUADQLTVMFROZ-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.77
Rot. Bonds2

About 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 18717408) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID18717408
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(C#N)c(C)[n+]([O-])c1-n1ncc(C(C)(F)F)c(C)c1=O
InChIInChI=1S/C15H14F2N4O2/c1-8-5-11(6-18)10(3)21(23)13(8)20-14(22)9(2)12(7-19-20)15(4,16)17/h5,7H,1-4H3
InChIKeyPGUADQLTVMFROZ-UHFFFAOYSA-N
XLogP1.77
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (CID 18717408) is 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is Cc1cc(C#N)c(C)[n+]([O-])c1-n1ncc(C(C)(F)F)c(C)c1=O.
What is the InChIKey of 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is PGUADQLTVMFROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-8-5-11(6-18)10(3)21(23)13(8)20-14(22)9(2)12(7-19-20)15(4,16)17/h5,7H,1-4H3.
What are the key properties of 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 320.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-difluoroethyl)-5-methyl-6-oxopyridazin-1-yl]-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 18717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).