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

C7H11BrN2O2 — CID 15687231

IUPAC3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
SMILESC[n+]1ccn(CCC(=O)O)c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H
InChIKeyMIQMUIVMIMHWLD-UHFFFAOYSA-N
MW235.08 g/mol
LogP-3.21
Rot. Bonds3

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

3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide (PubChem CID 15687231) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
PubChem CID15687231
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
SMILESC[n+]1ccn(CCC(=O)O)c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H
InChIKeyMIQMUIVMIMHWLD-UHFFFAOYSA-N
XLogP-3.21
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 5-3.21
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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Related Compounds

11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
CID 50923049
2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
CID 102151988
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
CID 175511803
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide (CID 15687231) is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide is C[n+]1ccn(CCC(=O)O)c1.[Br-].
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
The InChIKey is MIQMUIVMIMHWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.BrH/c1-8-4-5-9(6-8)3-2-7(10)11;/h4-6H,2-3H2,1H3;1H.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide?
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide has a molecular weight of 235.08 g/mol, XLogP of -3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide is sourced from PubChem (CID 15687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).