1-methyl-3-phenylimidazol-1-ium bromide

C10H11BrN2 — CID 12035139

IUPAC1-methyl-3-phenylimidazol-1-ium bromide
SMILESC[n+]1ccn(-c2ccccc2)c1.[Br-]
InChIInChI=1S/C10H11N2.BrH/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyOHTXYETXFQUDJU-UHFFFAOYSA-M
MW239.12 g/mol
LogP-1.69
Rot. Bonds1

About 1-methyl-3-phenylimidazol-1-ium bromide

1-methyl-3-phenylimidazol-1-ium bromide (PubChem CID 12035139) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-methyl-3-phenylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-phenylimidazol-1-ium bromide
PubChem CID12035139
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name1-methyl-3-phenylimidazol-1-ium bromide
SMILESC[n+]1ccn(-c2ccccc2)c1.[Br-]
InChIInChI=1S/C10H11N2.BrH/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-9H,1H3;1H/q+1;/p-1
InChIKeyOHTXYETXFQUDJU-UHFFFAOYSA-M
XLogP-1.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
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 1-methyl-3-phenylimidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-phenylimidazol-1-ium bromide (CID 12035139) is 1-methyl-3-phenylimidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-phenylimidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-phenylimidazol-1-ium bromide is C[n+]1ccn(-c2ccccc2)c1.[Br-].
What is the InChIKey of 1-methyl-3-phenylimidazol-1-ium bromide?
The InChIKey is OHTXYETXFQUDJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2.BrH/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-9H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-phenylimidazol-1-ium bromide?
1-methyl-3-phenylimidazol-1-ium bromide has a molecular weight of 239.12 g/mol, XLogP of -1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylimidazol-1-ium bromide is sourced from PubChem (CID 12035139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).