2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide

C13H11Br2NO — CID 2841026

IUPAC2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1ccccc1.[Br-]
InChIInChI=1S/C13H11BrNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyAFYRJVNBVNIJBU-UHFFFAOYSA-M
MW357.05 g/mol
LogP-0.38
Rot. Bonds3

About 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide

2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide (PubChem CID 2841026) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide
PubChem CID2841026
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1ccccc1.[Br-]
InChIInChI=1S/C13H11BrNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyAFYRJVNBVNIJBU-UHFFFAOYSA-M
XLogP-0.38
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide (CID 2841026) is 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide is O=C(C[n+]1cccc(Br)c1)c1ccccc1.[Br-].
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is AFYRJVNBVNIJBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11BrNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide?
2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 357.05 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridin-1-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 2841026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).