1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide

C13H10Br3NO — CID 163329449

IUPAC1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccccc1Br)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C13H10Br2NO.BrH/c14-11-5-3-4-10(8-11)12(17)9-16-7-2-1-6-13(16)15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyNSDXKIGDPZRZFW-UHFFFAOYSA-M
MW435.94 g/mol
LogP0.39
Rot. Bonds3

About 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide

1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide (PubChem CID 163329449) has the molecular formula C13H10Br3NO and a molecular weight of 435.94 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
PubChem CID163329449
Molecular FormulaC13H10Br3NO
Molecular Weight435.94 g/mol
Exact Mass432.83
IUPAC Name1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1ccccc1Br)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C13H10Br2NO.BrH/c14-11-5-3-4-10(8-11)12(17)9-16-7-2-1-6-13(16)15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyNSDXKIGDPZRZFW-UHFFFAOYSA-M
XLogP0.39
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
CID 54612213
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732643
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
1-(3-bromophenyl)butan-1-one
CID 18417701
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide (CID 163329449) is 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1ccccc1Br)c1cccc(Br)c1.[Br-].
What is the InChIKey of 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is NSDXKIGDPZRZFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10Br2NO.BrH/c14-11-5-3-4-10(8-11)12(17)9-16-7-2-1-6-13(16)15;/h1-8H,9H2;1H/q+1;/p-1.
What are the key properties of 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide?
1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 435.94 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 163329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).