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

C18H11ClF2N2O2 — CID 24745950

IUPAC[3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc(Cl)c1
InChIInChI=1S/C18H11ClF2N2O2/c19-11-3-1-2-10(8-11)17-16(22)14(6-7-23(17)25)18(24)13-5-4-12(20)9-15(13)21/h1-9H,22H2
InChIKeyVWUMYSGUWCZVAR-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.73
Rot. Bonds3

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

[3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24745950) has the molecular formula C18H11ClF2N2O2 and a molecular weight of 360.75 g/mol. Its IUPAC name is [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24745950
Molecular FormulaC18H11ClF2N2O2
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name[3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc(Cl)c1
InChIInChI=1S/C18H11ClF2N2O2/c19-11-3-1-2-10(8-11)17-16(22)14(6-7-23(17)25)18(24)13-5-4-12(20)9-15(13)21/h1-9H,22H2
InChIKeyVWUMYSGUWCZVAR-UHFFFAOYSA-N
XLogP3.73
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.73
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-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24745950) is [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc(Cl)c1.
What is the InChIKey of [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is VWUMYSGUWCZVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O2/c19-11-3-1-2-10(8-11)17-16(22)14(6-7-23(17)25)18(24)13-5-4-12(20)9-15(13)21/h1-9H,22H2.
What are the key properties of [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 360.75 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(3-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).