2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide

C14H13Br2NO2 — CID 16681788

IUPAC2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1.[Br-]
InChIInChI=1S/C14H13BrNO2.BrH/c1-18-13-6-4-11(5-7-13)14(17)10-16-8-2-3-12(15)9-16;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyPVIGBURMCMAKTI-UHFFFAOYSA-M
MW387.07 g/mol
LogP-0.37
Rot. Bonds4

About 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide

2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 16681788) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
PubChem CID16681788
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1.[Br-]
InChIInChI=1S/C14H13BrNO2.BrH/c1-18-13-6-4-11(5-7-13)14(17)10-16-8-2-3-12(15)9-16;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyPVIGBURMCMAKTI-UHFFFAOYSA-M
XLogP-0.37
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (CID 16681788) is 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1.[Br-].
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is PVIGBURMCMAKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BrNO2.BrH/c1-18-13-6-4-11(5-7-13)14(17)10-16-8-2-3-12(15)9-16;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 387.07 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 16681788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).