1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide

C13H13BrN2O — CID 2749537

IUPAC1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESNc1ccccc1C(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H12N2O.BrH/c14-12-7-3-2-6-11(12)13(16)10-15-8-4-1-5-9-15;/h1-9H,10H2,(H-,14,16);1H
InChIKeyQTOMEGZXFVDSOA-UHFFFAOYSA-N
MW293.16 g/mol
LogP-1.56
Rot. Bonds3

About 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide

1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide (PubChem CID 2749537) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
PubChem CID2749537
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESNc1ccccc1C(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H12N2O.BrH/c14-12-7-3-2-6-11(12)13(16)10-15-8-4-1-5-9-15;/h1-9H,10H2,(H-,14,16);1H
InChIKeyQTOMEGZXFVDSOA-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide
CID 171375375
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
1-(2-aminophenyl)but-3-yn-1-one
CID 64831983
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
CID 172796646
CID 172796646

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide (CID 2749537) is 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide is Nc1ccccc1C(=O)C[n+]1ccccc1.[Br-].
What is the InChIKey of 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The InChIKey is QTOMEGZXFVDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.BrH/c14-12-7-3-2-6-11(12)13(16)10-15-8-4-1-5-9-15;/h1-9H,10H2,(H-,14,16);1H.
What are the key properties of 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone 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 1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 2749537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).