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

C14H12N3O4+ — CID 4031039

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11N3O4/c15-14(19)11-4-2-6-16(8-11)9-13(18)10-3-1-5-12(7-10)17(20)21/h1-8H,9H2,(H-,15,19)/p+1
InChIKeyDHSCGZLETYSXHU-UHFFFAOYSA-O
MW286.27 g/mol
LogP0.86
Rot. Bonds5

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

1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 4031039) has the molecular formula C14H12N3O4+ and a molecular weight of 286.27 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID4031039
Molecular FormulaC14H12N3O4+
Molecular Weight286.27 g/mol
Exact Mass286.08
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11N3O4/c15-14(19)11-4-2-6-16(8-11)9-13(18)10-3-1-5-12(7-10)17(20)21/h1-8H,9H2,(H-,15,19)/p+1
InChIKeyDHSCGZLETYSXHU-UHFFFAOYSA-O
XLogP0.86
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
(NE,3Z)-N-[(3-nitrophenyl)methylidene]-1-phenacylpyridin-1-ium-3-carbohydrazonate
CID 118719131
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
benzamide;3-nitrobenzoic acid
CID 139144379
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 4619771
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 4031039) is 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is DHSCGZLETYSXHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N3O4/c15-14(19)11-4-2-6-16(8-11)9-13(18)10-3-1-5-12(7-10)17(20)21/h1-8H,9H2,(H-,15,19)/p+1.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 286.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 4031039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).