1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

C13H18BrNO2 — CID 56951921

IUPAC1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCC(=O)c1ccc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIInChI=1S/C13H18NO2.BrH/c1-10(15)11-6-5-7-14(8-11)9-12(16)13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyZVDMEWSDKNZOGI-UHFFFAOYSA-M
MW300.20 g/mol
LogP-1.20
Rot. Bonds3

About 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (PubChem CID 56951921) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
PubChem CID56951921
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESCC(=O)c1ccc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIInChI=1S/C13H18NO2.BrH/c1-10(15)11-6-5-7-14(8-11)9-12(16)13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyZVDMEWSDKNZOGI-UHFFFAOYSA-M
XLogP-1.20
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The IUPAC name of 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (CID 56951921) is 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is CC(=O)c1ccc[n+](CC(=O)C(C)(C)C)c1.[Br-].
What is the InChIKey of 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The InChIKey is ZVDMEWSDKNZOGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NO2.BrH/c1-10(15)11-6-5-7-14(8-11)9-12(16)13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide has a molecular weight of 300.20 g/mol, XLogP of -1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is sourced from PubChem (CID 56951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).