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

C18H12F2N2O2 — CID 24745454

IUPAC(3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C18H12F2N2O2/c19-12-6-7-13(15(20)10-12)18(23)14-8-9-22(24)17(16(14)21)11-4-2-1-3-5-11/h1-10H,21H2
InChIKeyDNAASGRQAPADAK-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.08
Rot. Bonds3

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

(3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone (PubChem CID 24745454) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
PubChem CID24745454
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name(3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C18H12F2N2O2/c19-12-6-7-13(15(20)10-12)18(23)14-8-9-22(24)17(16(14)21)11-4-2-1-3-5-11/h1-10H,21H2
InChIKeyDNAASGRQAPADAK-UHFFFAOYSA-N
XLogP3.08
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.08
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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Related Compounds

(3-amino-1-oxido-2-pyridin-3-ylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone
CID 24744185
[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
CID 24745286
(2,4-difluorophenyl)-(2-hydroxyphenyl)methanone
CID 11310853
[3-amino-2-(2-chlorophenyl)-1-oxidopyridin-1-ium-4-yl]-(3-fluorophenyl)methanone
CID 67105535
[3-amino-2-(2-propan-2-ylphenyl)-4-pyridinyl]-(2,4-difluorophenyl)methanone
CID 24745786
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 87708148
(2,4-difluorophenyl)-(4-phenoxyphenyl)methanone
CID 146007872
[2-(difluoromethoxy)phenyl]-(2,4-difluorophenyl)methanone
CID 43337704
6-amino-5-(2,4-difluorobenzoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 2374101
[3-amino-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridin-2-yl]-(2,4-difluorophenyl)methanone
CID 3394892
(2,4-difluoro-5-methylphenyl)-(2,4-difluorophenyl)methanone
CID 79731832

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The IUPAC name of (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone (CID 24745454) is (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone.
What is the SMILES notation for (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The canonical SMILES for (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccccc1.
What is the InChIKey of (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
The InChIKey is DNAASGRQAPADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c19-12-6-7-13(15(20)10-12)18(23)14-8-9-22(24)17(16(14)21)11-4-2-1-3-5-11/h1-10H,21H2.
What are the key properties of (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone?
(3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone has a molecular weight of 326.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-oxido-2-phenylpyridin-1-ium-4-yl)-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).