(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone

C17H11F2N3O2 — CID 24744185

IUPAC(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccnc1
InChIInChI=1S/C17H11F2N3O2/c18-11-3-4-12(14(19)8-11)17(23)13-5-7-22(24)16(15(13)20)10-2-1-6-21-9-10/h1-9H,20H2
InChIKeyQRGRVBSYUGBURZ-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.47
Rot. Bonds3

About (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone

(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone (PubChem CID 24744185) has the molecular formula C17H11F2N3O2 and a molecular weight of 327.29 g/mol. Its IUPAC name is (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
PubChem CID24744185
Molecular FormulaC17H11F2N3O2
Molecular Weight327.29 g/mol
Exact Mass327.08
IUPAC Name(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccnc1
InChIInChI=1S/C17H11F2N3O2/c18-11-3-4-12(14(19)8-11)17(23)13-5-7-22(24)16(15(13)20)10-2-1-6-21-9-10/h1-9H,20H2
InChIKeyQRGRVBSYUGBURZ-UHFFFAOYSA-N
XLogP2.47
TPSA82.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The IUPAC name of (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone (CID 24744185) is (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone.
What is the SMILES notation for (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The canonical SMILES for (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccnc1.
What is the InChIKey of (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The InChIKey is QRGRVBSYUGBURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2/c18-11-3-4-12(14(19)8-11)17(23)13-5-7-22(24)16(15(13)20)10-2-1-6-21-9-10/h1-9H,20H2.
What are the key properties of (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone has a molecular weight of 327.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24744185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).