1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C14H12ClFN3O2+ — CID 8854105

IUPAC1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H11ClFN3O2/c15-11-6-10(16)3-4-12(11)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h1-7H,8H2,(H2-,17,18,20,21)/p+1
InChIKeyYHPJKPULUVSOHA-UHFFFAOYSA-O
MW308.72 g/mol
LogP1.50
Rot. Bonds4

About 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8854105) has the molecular formula C14H12ClFN3O2+ and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8854105
Molecular FormulaC14H12ClFN3O2+
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H11ClFN3O2/c15-11-6-10(16)3-4-12(11)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h1-7H,8H2,(H2-,17,18,20,21)/p+1
InChIKeyYHPJKPULUVSOHA-UHFFFAOYSA-O
XLogP1.50
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363
1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 31336023
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831500
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
2-[(E)-[amino(phenyl)methylidene]amino]oxy-N-(2-chloro-4-fluorophenyl)acetamide
CID 7613239
4-chloro-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzamide
CID 33013992
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
N-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 7959366
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8854105) is 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CC(=O)Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is YHPJKPULUVSOHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11ClFN3O2/c15-11-6-10(16)3-4-12(11)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h1-7H,8H2,(H2-,17,18,20,21)/p+1.
What are the key properties of 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 308.72 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8854105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).