2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone

C19H15BrNO+ — CID 3460525

IUPAC2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1ccccc1Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H15BrNO/c20-19-8-4-5-13-21(19)14-18(22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2/q+1
InChIKeyUWWRDVHCUWJQAX-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.29
Rot. Bonds4

About 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone

2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone (PubChem CID 3460525) has the molecular formula C19H15BrNO+ and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
PubChem CID3460525
Molecular FormulaC19H15BrNO+
Molecular Weight353.24 g/mol
Exact Mass352.03
IUPAC Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1ccccc1Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H15BrNO/c20-19-8-4-5-13-21(19)14-18(22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2/q+1
InChIKeyUWWRDVHCUWJQAX-UHFFFAOYSA-N
XLogP4.29
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone (CID 3460525) is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone is O=C(C[n+]1ccccc1Br)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
The InChIKey is UWWRDVHCUWJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrNO/c20-19-8-4-5-13-21(19)14-18(22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2/q+1.
What are the key properties of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone?
2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone has a molecular weight of 353.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 3460525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).