[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C18H10Cl2F2N2O2 — CID 16725338

IUPAC[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H10Cl2F2N2O2/c19-12-2-1-3-13(20)15(12)17-16(23)11(6-7-24(17)26)18(25)10-5-4-9(21)8-14(10)22/h1-8H,23H2
InChIKeySEVRYPUOXVSTKA-UHFFFAOYSA-N
MW395.19 g/mol
LogP4.39
Rot. Bonds3

About [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 16725338) has the molecular formula C18H10Cl2F2N2O2 and a molecular weight of 395.19 g/mol. Its IUPAC name is [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID16725338
Molecular FormulaC18H10Cl2F2N2O2
Molecular Weight395.19 g/mol
Exact Mass394.01
IUPAC Name[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H10Cl2F2N2O2/c19-12-2-1-3-13(20)15(12)17-16(23)11(6-7-24(17)26)18(25)10-5-4-9(21)8-14(10)22/h1-8H,23H2
InChIKeySEVRYPUOXVSTKA-UHFFFAOYSA-N
XLogP4.39
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 54.39
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-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 16725338) is [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1c(Cl)cccc1Cl.
What is the InChIKey of [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is SEVRYPUOXVSTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F2N2O2/c19-12-2-1-3-13(20)15(12)17-16(23)11(6-7-24(17)26)18(25)10-5-4-9(21)8-14(10)22/h1-8H,23H2.
What are the key properties of [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 395.19 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 16725338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).