2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide

C15H14BrN2O4+ — CID 126958715

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13N2O4.BrH/c1-11(18)13-3-2-8-16(9-13)10-15(19)12-4-6-14(7-5-12)17(20)21;/h2-9H,10H2,1H3;1H/q+1;
InChIKeyGUWDNPWQIQFNGI-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.55
Rot. Bonds5

About 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 126958715) has the molecular formula C15H14BrN2O4+ and a molecular weight of 366.19 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID126958715
Molecular FormulaC15H14BrN2O4+
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13N2O4.BrH/c1-11(18)13-3-2-8-16(9-13)10-15(19)12-4-6-14(7-5-12)17(20)21;/h2-9H,10H2,1H3;1H/q+1;
InChIKeyGUWDNPWQIQFNGI-UHFFFAOYSA-N
XLogP2.55
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 56951921

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide (CID 126958715) is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide is Br.CC(=O)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is GUWDNPWQIQFNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2O4.BrH/c1-11(18)13-3-2-8-16(9-13)10-15(19)12-4-6-14(7-5-12)17(20)21;/h2-9H,10H2,1H3;1H/q+1;.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide?
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 366.19 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 126958715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).