2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide

C7H11BrN2O2 — CID 16751144

IUPAC2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
SMILESCC(C(=O)O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c1-6(7(10)11)9-4-3-8(2)5-9;/h3-6H,1-2H3;1H
InChIKeyLAYZPXOBEKXWAW-UHFFFAOYSA-N
MW235.08 g/mol
LogP-3.04
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide

2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide (PubChem CID 16751144) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
PubChem CID16751144
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
SMILESCC(C(=O)O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c1-6(7(10)11)9-4-3-8(2)5-9;/h3-6H,1-2H3;1H
InChIKeyLAYZPXOBEKXWAW-UHFFFAOYSA-N
XLogP-3.04
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide (CID 16751144) is 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide is CC(C(=O)O)n1cc[n+](C)c1.[Br-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The InChIKey is LAYZPXOBEKXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.BrH/c1-6(7(10)11)9-4-3-8(2)5-9;/h3-6H,1-2H3;1H.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide has a molecular weight of 235.08 g/mol, XLogP of -3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide is sourced from PubChem (CID 16751144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).