2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate

C9H11Br2N3O — CID 139067364

IUPAC2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate
SMILESC[n+]1ccn(-c2cccc(Br)n2)c1.O.[Br-]
InChIInChI=1S/C9H9BrN3.BrH.H2O/c1-12-5-6-13(7-12)9-4-2-3-8(10)11-9;;/h2-7H,1H3;1H;1H2/q+1;;/p-1
InChIKeyJIPMLHVQOLBLEX-UHFFFAOYSA-M
MW337.02 g/mol
LogP-2.36
Rot. Bonds1

About 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate

2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate (PubChem CID 139067364) has the molecular formula C9H11Br2N3O and a molecular weight of 337.02 g/mol. Its IUPAC name is 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate.

Molecular Properties

Compound Name2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate
PubChem CID139067364
Molecular FormulaC9H11Br2N3O
Molecular Weight337.02 g/mol
Exact Mass334.93
IUPAC Name2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate
SMILESC[n+]1ccn(-c2cccc(Br)n2)c1.O.[Br-]
InChIInChI=1S/C9H9BrN3.BrH.H2O/c1-12-5-6-13(7-12)9-4-2-3-8(10)11-9;;/h2-7H,1H3;1H;1H2/q+1;;/p-1
InChIKeyJIPMLHVQOLBLEX-UHFFFAOYSA-M
XLogP-2.36
TPSA53.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.02
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine
CID 58130223
2-(3-methylimidazol-3-ium-1-yl)-6-phenylpyridine
CID 58130249
2-bromo-6-pyrrol-1-ylpyridine
CID 43520717
bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545
2-bromo-6-(2,5-dimethylpyrrolidin-1-yl)pyridine
CID 151614904
10-(6-bromo-2-pyridinyl)-9,9-dimethylacridine
CID 134194197
1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide
CID 139081381
1-methyl-3-phenylimidazol-1-ium;pentafluoro-λ5-phosphane;fluoride
CID 158860552
7-(6-bromo-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 131097671
2-bromo-6-(2,3,5-trimethylpiperidin-1-yl)pyridine
CID 114594537
2-bromo-6-[(5S)-3,5-dimethylpiperidin-1-yl]pyridine
CID 170582340
1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
CID 102053425

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate?
The IUPAC name of 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate (CID 139067364) is 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate.
What is the SMILES notation for 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate?
The canonical SMILES for 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate is C[n+]1ccn(-c2cccc(Br)n2)c1.O.[Br-].
What is the InChIKey of 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate?
The InChIKey is JIPMLHVQOLBLEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9BrN3.BrH.H2O/c1-12-5-6-13(7-12)9-4-2-3-8(10)11-9;;/h2-7H,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate?
2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate has a molecular weight of 337.02 g/mol, XLogP of -2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methylimidazol-3-ium-1-yl)pyridine;bromide;hydrate is sourced from PubChem (CID 139067364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).