2-(1-bromobutyl)-1H-imidazole

C7H11BrN2 — CID 19936731

IUPAC2-(1-bromobutyl)-1H-imidazole
SMILESCCCC(Br)c1ncc[nH]1
InChIInChI=1S/C7H11BrN2/c1-2-3-6(8)7-9-4-5-10-7/h4-6H,2-3H2,1H3,(H,9,10)
InChIKeySSXMDFCLIUILIV-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.65
Rot. Bonds3

About 2-(1-bromobutyl)-1H-imidazole

2-(1-bromobutyl)-1H-imidazole (PubChem CID 19936731) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is 2-(1-bromobutyl)-1H-imidazole.

Molecular Properties

Compound Name2-(1-bromobutyl)-1H-imidazole
PubChem CID19936731
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name2-(1-bromobutyl)-1H-imidazole
SMILESCCCC(Br)c1ncc[nH]1
InChIInChI=1S/C7H11BrN2/c1-2-3-6(8)7-9-4-5-10-7/h4-6H,2-3H2,1H3,(H,9,10)
InChIKeySSXMDFCLIUILIV-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromobutyl)-1H-imidazole?
The IUPAC name of 2-(1-bromobutyl)-1H-imidazole (CID 19936731) is 2-(1-bromobutyl)-1H-imidazole.
What is the SMILES notation for 2-(1-bromobutyl)-1H-imidazole?
The canonical SMILES for 2-(1-bromobutyl)-1H-imidazole is CCCC(Br)c1ncc[nH]1.
What is the InChIKey of 2-(1-bromobutyl)-1H-imidazole?
The InChIKey is SSXMDFCLIUILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-2-3-6(8)7-9-4-5-10-7/h4-6H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(1-bromobutyl)-1H-imidazole?
2-(1-bromobutyl)-1H-imidazole has a molecular weight of 203.08 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromobutyl)-1H-imidazole is sourced from PubChem (CID 19936731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).