2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

C13H10Br2ClN2O+ — CID 141478925

IUPAC2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESNc1c(Br)cc(Cl)c[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9Br2ClN2O/c14-9-3-1-8(2-4-9)12(19)7-18-6-10(16)5-11(15)13(18)17/h1-6,17H,7H2/p+1
InChIKeyGEHVSVDUEUBVRY-UHFFFAOYSA-O
MW405.50 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (PubChem CID 141478925) has the molecular formula C13H10Br2ClN2O+ and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
PubChem CID141478925
Molecular FormulaC13H10Br2ClN2O+
Molecular Weight405.50 g/mol
Exact Mass402.88
IUPAC Name2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESNc1c(Br)cc(Cl)c[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H9Br2ClN2O/c14-9-3-1-8(2-4-9)12(19)7-18-6-10(16)5-11(15)13(18)17/h1-6,17H,7H2/p+1
InChIKeyGEHVSVDUEUBVRY-UHFFFAOYSA-O
XLogP3.62
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 2267287
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 12528659
1-(4-bromophenyl)-2-(2,6-diamino-1,3-benzothiazol-3-ium-3-yl)ethanone
CID 18432199
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethanone
CID 102617586
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (CID 141478925) is 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is Nc1c(Br)cc(Cl)c[n+]1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is GEHVSVDUEUBVRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9Br2ClN2O/c14-9-3-1-8(2-4-9)12(19)7-18-6-10(16)5-11(15)13(18)17/h1-6,17H,7H2/p+1.
What are the key properties of 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 141478925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).