1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C14H12FN2O2+ — CID 8831503

IUPAC1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)c2ccccc2F)c1
InChIInChI=1S/C14H11FN2O2/c15-12-6-2-1-5-11(12)13(18)9-17-7-3-4-10(8-17)14(16)19/h1-8H,9H2,(H-,16,19)/p+1
InChIKeyRWDNSJXTHILKKO-UHFFFAOYSA-O
MW259.26 g/mol
LogP1.10
Rot. Bonds4

About 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831503) has the molecular formula C14H12FN2O2+ and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8831503
Molecular FormulaC14H12FN2O2+
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)c2ccccc2F)c1
InChIInChI=1S/C14H11FN2O2/c15-12-6-2-1-5-11(12)13(18)9-17-7-3-4-10(8-17)14(16)19/h1-8H,9H2,(H-,16,19)/p+1
InChIKeyRWDNSJXTHILKKO-UHFFFAOYSA-O
XLogP1.10
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
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-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
CID 8831937
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
2-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 67527192
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830737
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854105
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8831503) is 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CC(=O)c2ccccc2F)c1.
What is the InChIKey of 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is RWDNSJXTHILKKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11FN2O2/c15-12-6-2-1-5-11(12)13(18)9-17-7-3-4-10(8-17)14(16)19/h1-8H,9H2,(H-,16,19)/p+1.
What are the key properties of 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).