3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide

C10H11BrN2O — CID 174989138

IUPAC3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide
SMILESCOc1ccc(-[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C10H10N2O.BrH/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12;/h2-8H,1H3;1H
InChIKeyLXZWXCFZFIUVIR-UHFFFAOYSA-N
MW255.12 g/mol
LogP-1.70
Rot. Bonds2

About 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide

3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide (PubChem CID 174989138) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide
PubChem CID174989138
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide
SMILESCOc1ccc(-[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C10H10N2O.BrH/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12;/h2-8H,1H3;1H
InChIKeyLXZWXCFZFIUVIR-UHFFFAOYSA-N
XLogP-1.70
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
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 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide?
The IUPAC name of 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide (CID 174989138) is 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide is COc1ccc(-[n+]2cc[nH]c2)cc1.[Br-].
What is the InChIKey of 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide?
The InChIKey is LXZWXCFZFIUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.BrH/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12;/h2-8H,1H3;1H.
What are the key properties of 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide?
3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide has a molecular weight of 255.12 g/mol, XLogP of -1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1H-imidazol-3-ium bromide is sourced from PubChem (CID 174989138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).