1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone

C13H10BrClNO+ — CID 3755986

IUPAC1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrClNO/c14-11-6-4-10(5-7-11)12(17)9-16-8-2-1-3-13(16)15/h1-8H,9H2/q+1
InChIKeyLTLZLYBVHHUVAR-UHFFFAOYSA-N
MW311.59 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone

1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone (PubChem CID 3755986) has the molecular formula C13H10BrClNO+ and a molecular weight of 311.59 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
PubChem CID3755986
Molecular FormulaC13H10BrClNO+
Molecular Weight311.59 g/mol
Exact Mass309.96
IUPAC Name1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrClNO/c14-11-6-4-10(5-7-11)12(17)9-16-8-2-1-3-13(16)15/h1-8H,9H2/q+1
InChIKeyLTLZLYBVHHUVAR-UHFFFAOYSA-N
XLogP3.27
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.59
LogP ≤ 53.27
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 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone (CID 3755986) is 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone is O=C(C[n+]1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
The InChIKey is LTLZLYBVHHUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClNO/c14-11-6-4-10(5-7-11)12(17)9-16-8-2-1-3-13(16)15/h1-8H,9H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone has a molecular weight of 311.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3755986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).