4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide

C7H11BrN2O2 — CID 139198091

IUPAC4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
SMILESO=C(O)CCC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c10-7(11)2-1-4-9-5-3-8-6-9;/h3,5-6H,1-2,4H2,(H,10,11);1H
InChIKeyFVRIRFGGECDFIS-UHFFFAOYSA-N
MW235.08 g/mol
LogP-2.83
Rot. Bonds4

About 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide

4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide (PubChem CID 139198091) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide.

Molecular Properties

Compound Name4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
PubChem CID139198091
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
SMILESO=C(O)CCC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C7H10N2O2.BrH/c10-7(11)2-1-4-9-5-3-8-6-9;/h3,5-6H,1-2,4H2,(H,10,11);1H
InChIKeyFVRIRFGGECDFIS-UHFFFAOYSA-N
XLogP-2.83
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-3-ium-3-yl)propanoic acid
CID 1396187
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
CID 84750816
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
CID 176903750
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
CID 175672770
3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide
CID 67200118
bis(3-ethyl-1H-imidazol-3-ium) dibromide
CID 142725589
3-[3-(4-nitrophenyl)propyl]-1H-imidazol-3-ium bromide
CID 67200384
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
cobalt(2+);3-ethyl-1H-imidazol-3-ium
CID 175733465

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide?
The IUPAC name of 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide (CID 139198091) is 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide.
What is the SMILES notation for 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide?
The canonical SMILES for 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide is O=C(O)CCC[n+]1cc[nH]c1.[Br-].
What is the InChIKey of 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide?
The InChIKey is FVRIRFGGECDFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.BrH/c10-7(11)2-1-4-9-5-3-8-6-9;/h3,5-6H,1-2,4H2,(H,10,11);1H.
What are the key properties of 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide?
4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide has a molecular weight of 235.08 g/mol, XLogP of -2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide is sourced from PubChem (CID 139198091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).