1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride

C13H14Cl2N2O — CID 22715291

IUPAC1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
SMILESCl.Nc1ccc(C(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H12N2O.2ClH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;;/h1-9H,10H2,(H-,14,16);2*1H
InChIKeyCXKPXUVTFKBBFN-UHFFFAOYSA-N
MW285.17 g/mol
LogP-1.13
Rot. Bonds3

About 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride

1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride (PubChem CID 22715291) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
PubChem CID22715291
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
SMILESCl.Nc1ccc(C(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H12N2O.2ClH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;;/h1-9H,10H2,(H-,14,16);2*1H
InChIKeyCXKPXUVTFKBBFN-UHFFFAOYSA-N
XLogP-1.13
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 2749537
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride?
The IUPAC name of 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride (CID 22715291) is 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride.
What is the SMILES notation for 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride?
The canonical SMILES for 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride is Cl.Nc1ccc(C(=O)C[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride?
The InChIKey is CXKPXUVTFKBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.2ClH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;;/h1-9H,10H2,(H-,14,16);2*1H.
What are the key properties of 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride?
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride has a molecular weight of 285.17 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride is sourced from PubChem (CID 22715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).