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

C13H15BrN2O2 — CID 2881486

IUPAC1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)Cn2cc[n+](C)c2)cc1.[Br-]
InChIInChI=1S/C13H15N2O2.BrH/c1-14-7-8-15(10-14)9-13(16)11-3-5-12(17-2)6-4-11;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyWFAJOLRDVWLBSC-UHFFFAOYSA-M
MW311.18 g/mol
LogP-1.79
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 2881486) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
PubChem CID2881486
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)Cn2cc[n+](C)c2)cc1.[Br-]
InChIInChI=1S/C13H15N2O2.BrH/c1-14-7-8-15(10-14)9-13(16)11-3-5-12(17-2)6-4-11;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyWFAJOLRDVWLBSC-UHFFFAOYSA-M
XLogP-1.79
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (CID 2881486) is 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is COc1ccc(C(=O)Cn2cc[n+](C)c2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The InChIKey is WFAJOLRDVWLBSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N2O2.BrH/c1-14-7-8-15(10-14)9-13(16)11-3-5-12(17-2)6-4-11;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 311.18 g/mol, XLogP of -1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2881486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).