1-ethyl-1H-imidazol-1-ium bromide

C5H9BrN2 — CID 66724526

IUPAC1-ethyl-1H-imidazol-1-ium bromide
SMILESCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C5H8N2.BrH/c1-2-7-4-3-6-5-7;/h3-5H,2H2,1H3;1H
InChIKeySKGNWPJSJGAIPV-UHFFFAOYSA-N
MW177.05 g/mol
LogP-3.59
Rot. Bonds1

About 1-ethyl-1H-imidazol-1-ium bromide

1-ethyl-1H-imidazol-1-ium bromide (PubChem CID 66724526) has the molecular formula C5H9BrN2 and a molecular weight of 177.05 g/mol. Its IUPAC name is 1-ethyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1H-imidazol-1-ium bromide
PubChem CID66724526
Molecular FormulaC5H9BrN2
Molecular Weight177.05 g/mol
Exact Mass175.99
IUPAC Name1-ethyl-1H-imidazol-1-ium bromide
SMILESCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C5H8N2.BrH/c1-2-7-4-3-6-5-7;/h3-5H,2H2,1H3;1H
InChIKeySKGNWPJSJGAIPV-UHFFFAOYSA-N
XLogP-3.59
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.05
LogP ≤ 5-3.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-ethyl-1H-imidazol-1-ium bromide (CID 66724526) is 1-ethyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-ethyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-ethyl-1H-imidazol-1-ium bromide is CC[NH+]1C=CN=C1.[Br-].
What is the InChIKey of 1-ethyl-1H-imidazol-1-ium bromide?
The InChIKey is SKGNWPJSJGAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.BrH/c1-2-7-4-3-6-5-7;/h3-5H,2H2,1H3;1H.
What are the key properties of 1-ethyl-1H-imidazol-1-ium bromide?
1-ethyl-1H-imidazol-1-ium bromide has a molecular weight of 177.05 g/mol, XLogP of -3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 66724526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).