[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C18H10F4N2O2 — CID 24746297

IUPAC[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccc(F)cc1F
InChIInChI=1S/C18H10F4N2O2/c19-9-1-3-11(14(21)7-9)17-16(23)13(5-6-24(17)26)18(25)12-4-2-10(20)8-15(12)22/h1-8H,23H2
InChIKeyVNGWTBLJHUDNGH-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.36
Rot. Bonds3

About [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24746297) has the molecular formula C18H10F4N2O2 and a molecular weight of 362.28 g/mol. Its IUPAC name is [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24746297
Molecular FormulaC18H10F4N2O2
Molecular Weight362.28 g/mol
Exact Mass362.07
IUPAC Name[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccc(F)cc1F
InChIInChI=1S/C18H10F4N2O2/c19-9-1-3-11(14(21)7-9)17-16(23)13(5-6-24(17)26)18(25)12-4-2-10(20)8-15(12)22/h1-8H,23H2
InChIKeyVNGWTBLJHUDNGH-UHFFFAOYSA-N
XLogP3.36
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24746297) is [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccc(F)cc1F.
What is the InChIKey of [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is VNGWTBLJHUDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2O2/c19-9-1-3-11(14(21)7-9)17-16(23)13(5-6-24(17)26)18(25)12-4-2-10(20)8-15(12)22/h1-8H,23H2.
What are the key properties of [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 362.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24746297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).