1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide

C10H11Br2N2+ — CID 137422350

IUPAC1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide
SMILESBr.C[n+]1ccn(-c2cccc(Br)c2)c1
InChIInChI=1S/C10H10BrN2.BrH/c1-12-5-6-13(8-12)10-4-2-3-9(11)7-10;/h2-8H,1H3;1H/q+1;
InChIKeyLOHOAOLVZXIXNZ-UHFFFAOYSA-N
MW319.02 g/mol
LogP2.64
Rot. Bonds1

About 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide

1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide (PubChem CID 137422350) has the molecular formula C10H11Br2N2+ and a molecular weight of 319.02 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide
PubChem CID137422350
Molecular FormulaC10H11Br2N2+
Molecular Weight319.02 g/mol
Exact Mass316.93
IUPAC Name1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide
SMILESBr.C[n+]1ccn(-c2cccc(Br)c2)c1
InChIInChI=1S/C10H10BrN2.BrH/c1-12-5-6-13(8-12)10-4-2-3-9(11)7-10;/h2-8H,1H3;1H/q+1;
InChIKeyLOHOAOLVZXIXNZ-UHFFFAOYSA-N
XLogP2.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.02
LogP ≤ 52.64
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-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide?
The IUPAC name of 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide (CID 137422350) is 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide.
What is the SMILES notation for 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide?
The canonical SMILES for 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide is Br.C[n+]1ccn(-c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide?
The InChIKey is LOHOAOLVZXIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN2.BrH/c1-12-5-6-13(8-12)10-4-2-3-9(11)7-10;/h2-8H,1H3;1H/q+1;.
What are the key properties of 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide?
1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide has a molecular weight of 319.02 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methylimidazol-3-ium;hydrobromide is sourced from PubChem (CID 137422350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).