2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide

C17H18BrN3O4 — CID 170895828

IUPAC2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILESCN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C17H18N3O4.BrH/c1-18(2)11-16(21)14-6-4-8-19(10-14)12-17(22)13-5-3-7-15(9-13)20(23)24;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyFHYCBRAGDYWHEO-UHFFFAOYSA-M
MW408.25 g/mol
LogP-1.49
Rot. Bonds7

About 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide

2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide (PubChem CID 170895828) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
PubChem CID170895828
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILESCN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C17H18N3O4.BrH/c1-18(2)11-16(21)14-6-4-8-19(10-14)12-17(22)13-5-3-7-15(9-13)20(23)24;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyFHYCBRAGDYWHEO-UHFFFAOYSA-M
XLogP-1.49
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 170895833
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
CID 135409997
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide (CID 170895828) is 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide is CN(C)CC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-].
What is the InChIKey of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The InChIKey is FHYCBRAGDYWHEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N3O4.BrH/c1-18(2)11-16(21)14-6-4-8-19(10-14)12-17(22)13-5-3-7-15(9-13)20(23)24;/h3-10H,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide?
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide has a molecular weight of 408.25 g/mol, XLogP of -1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide is sourced from PubChem (CID 170895828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).