5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole

C13H11BrN2 — CID 170466816

IUPAC5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole
SMILESBrCCC#Cc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H11BrN2/c14-8-2-1-3-11-4-6-12(7-5-11)13-9-15-10-16-13/h4-7,9-10H,2,8H2,(H,15,16)
InChIKeyINPMATCJLOGHBH-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.21
Rot. Bonds2

About 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole

5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole (PubChem CID 170466816) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole
PubChem CID170466816
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole
SMILESBrCCC#Cc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H11BrN2/c14-8-2-1-3-11-4-6-12(7-5-11)13-9-15-10-16-13/h4-7,9-10H,2,8H2,(H,15,16)
InChIKeyINPMATCJLOGHBH-UHFFFAOYSA-N
XLogP3.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole?
The IUPAC name of 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole (CID 170466816) is 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole.
What is the SMILES notation for 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole?
The canonical SMILES for 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole is BrCCC#Cc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole?
The InChIKey is INPMATCJLOGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c14-8-2-1-3-11-4-6-12(7-5-11)13-9-15-10-16-13/h4-7,9-10H,2,8H2,(H,15,16).
What are the key properties of 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole?
5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole has a molecular weight of 275.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole is sourced from PubChem (CID 170466816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).