2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone

C15H15N2O2+ — CID 170860195

IUPAC2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H15N2O2/c16-10-14(18)13-6-8-17(9-7-13)11-15(19)12-4-2-1-3-5-12/h1-9H,10-11,16H2/q+1
InChIKeyBMLURVZSYHFLFO-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.00
Rot. Bonds5

About 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone

2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone (PubChem CID 170860195) has the molecular formula C15H15N2O2+ and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
PubChem CID170860195
Molecular FormulaC15H15N2O2+
Molecular Weight255.30 g/mol
Exact Mass255.11
IUPAC Name2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H15N2O2/c16-10-14(18)13-6-8-17(9-7-13)11-15(19)12-4-2-1-3-5-12/h1-9H,10-11,16H2/q+1
InChIKeyBMLURVZSYHFLFO-UHFFFAOYSA-N
XLogP1.00
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731368
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730836
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone?
The IUPAC name of 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone (CID 170860195) is 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone is NCC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone?
The InChIKey is BMLURVZSYHFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2O2/c16-10-14(18)13-6-8-17(9-7-13)11-15(19)12-4-2-1-3-5-12/h1-9H,10-11,16H2/q+1.
What are the key properties of 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone?
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone has a molecular weight of 255.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 170860195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).