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

C18H12ClFN2O2 — CID 67105535

IUPAC[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone
SMILESNc1c(C(=O)c2cccc(F)c2)cc[n+]([O-])c1-c1ccccc1Cl
InChIInChI=1S/C18H12ClFN2O2/c19-15-7-2-1-6-13(15)17-16(21)14(8-9-22(17)24)18(23)11-4-3-5-12(20)10-11/h1-10H,21H2
InChIKeyVYWYJLPPUCPATP-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.59
Rot. Bonds3

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

[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone (PubChem CID 67105535) has the molecular formula C18H12ClFN2O2 and a molecular weight of 342.76 g/mol. Its IUPAC name is [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone
PubChem CID67105535
Molecular FormulaC18H12ClFN2O2
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC Name[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone
SMILESNc1c(C(=O)c2cccc(F)c2)cc[n+]([O-])c1-c1ccccc1Cl
InChIInChI=1S/C18H12ClFN2O2/c19-15-7-2-1-6-13(15)17-16(21)14(8-9-22(17)24)18(23)11-4-3-5-12(20)10-11/h1-10H,21H2
InChIKeyVYWYJLPPUCPATP-UHFFFAOYSA-N
XLogP3.59
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.59
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-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone (CID 67105535) is [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone is Nc1c(C(=O)c2cccc(F)c2)cc[n+]([O-])c1-c1ccccc1Cl.
What is the InChIKey of [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone?
The InChIKey is VYWYJLPPUCPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2/c19-15-7-2-1-6-13(15)17-16(21)14(8-9-22(17)24)18(23)11-4-3-5-12(20)10-11/h1-10H,21H2.
What are the key properties of [3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone?
[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone has a molecular weight of 342.76 g/mol, XLogP of 3.59, 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-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 67105535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).