2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide

C13H13BrN2O — CID 2831568

IUPAC2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESNc1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H12N2O.BrH/c14-12-6-8-15(9-7-12)10-13(16)11-4-2-1-3-5-11;/h1-9,14H,10H2;1H
InChIKeyZORXWKXPKMLMLT-UHFFFAOYSA-N
MW293.16 g/mol
LogP-1.56
Rot. Bonds3

About 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide

2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide (PubChem CID 2831568) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide
PubChem CID2831568
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESNc1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H12N2O.BrH/c14-12-6-8-15(9-7-12)10-13(16)11-4-2-1-3-5-11;/h1-9,14H,10H2;1H
InChIKeyZORXWKXPKMLMLT-UHFFFAOYSA-N
XLogP-1.56
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 5-1.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide (CID 2831568) is 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide is Nc1cc[n+](CC(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is ZORXWKXPKMLMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.BrH/c14-12-6-8-15(9-7-12)10-13(16)11-4-2-1-3-5-11;/h1-9,14H,10H2;1H.
What are the key properties of 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide?
2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 293.16 g/mol, XLogP of -1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyridin-1-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 2831568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).