5-(4-bromobutoxymethyl)-1H-imidazole

C8H13BrN2O — CID 139649130

IUPAC5-(4-bromobutoxymethyl)-1H-imidazole
SMILESBrCCCCOCc1cnc[nH]1
InChIInChI=1S/C8H13BrN2O/c9-3-1-2-4-12-6-8-5-10-7-11-8/h5,7H,1-4,6H2,(H,10,11)
InChIKeyAKXOOBSGSDOYHK-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.10
Rot. Bonds6

About 5-(4-bromobutoxymethyl)-1H-imidazole

5-(4-bromobutoxymethyl)-1H-imidazole (PubChem CID 139649130) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 5-(4-bromobutoxymethyl)-1H-imidazole.

Molecular Properties

Compound Name5-(4-bromobutoxymethyl)-1H-imidazole
PubChem CID139649130
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name5-(4-bromobutoxymethyl)-1H-imidazole
SMILESBrCCCCOCc1cnc[nH]1
InChIInChI=1S/C8H13BrN2O/c9-3-1-2-4-12-6-8-5-10-7-11-8/h5,7H,1-4,6H2,(H,10,11)
InChIKeyAKXOOBSGSDOYHK-UHFFFAOYSA-N
XLogP2.10
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutoxymethyl)-1H-imidazole?
The IUPAC name of 5-(4-bromobutoxymethyl)-1H-imidazole (CID 139649130) is 5-(4-bromobutoxymethyl)-1H-imidazole.
What is the SMILES notation for 5-(4-bromobutoxymethyl)-1H-imidazole?
The canonical SMILES for 5-(4-bromobutoxymethyl)-1H-imidazole is BrCCCCOCc1cnc[nH]1.
What is the InChIKey of 5-(4-bromobutoxymethyl)-1H-imidazole?
The InChIKey is AKXOOBSGSDOYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c9-3-1-2-4-12-6-8-5-10-7-11-8/h5,7H,1-4,6H2,(H,10,11).
What are the key properties of 5-(4-bromobutoxymethyl)-1H-imidazole?
5-(4-bromobutoxymethyl)-1H-imidazole has a molecular weight of 233.11 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutoxymethyl)-1H-imidazole is sourced from PubChem (CID 139649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).