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

C19H12F2N2O4 — CID 24744497

IUPAC[3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc2c1OCO2
InChIInChI=1S/C19H12F2N2O4/c20-10-4-5-11(14(21)8-10)18(24)12-6-7-23(25)17(16(12)22)13-2-1-3-15-19(13)27-9-26-15/h1-8H,9,22H2
InChIKeyJKUOGJNJJAWLOL-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.81
Rot. Bonds3

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

[3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24744497) has the molecular formula C19H12F2N2O4 and a molecular weight of 370.31 g/mol. Its IUPAC name is [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24744497
Molecular FormulaC19H12F2N2O4
Molecular Weight370.31 g/mol
Exact Mass370.08
IUPAC Name[3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc2c1OCO2
InChIInChI=1S/C19H12F2N2O4/c20-10-4-5-11(14(21)8-10)18(24)12-6-7-23(25)17(16(12)22)13-2-1-3-15-19(13)27-9-26-15/h1-8H,9,22H2
InChIKeyJKUOGJNJJAWLOL-UHFFFAOYSA-N
XLogP2.81
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24744497) is [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc2c1OCO2.
What is the InChIKey of [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is JKUOGJNJJAWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O4/c20-10-4-5-11(14(21)8-10)18(24)12-6-7-23(25)17(16(12)22)13-2-1-3-15-19(13)27-9-26-15/h1-8H,9,22H2.
What are the key properties of [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 370.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(1,3-benzodioxol-4-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24744497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).