1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole

C13H11BrN2 — CID 135041805

IUPAC1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole
SMILESCCc1nccn1C#Cc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2/c1-2-13-15-7-9-16(13)8-6-11-4-3-5-12(14)10-11/h3-5,7,9-10H,2H2,1H3
InChIKeyABOBTLCRTIOUKC-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.07
Rot. Bonds1

About 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole

1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole (PubChem CID 135041805) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole
PubChem CID135041805
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole
SMILESCCc1nccn1C#Cc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2/c1-2-13-15-7-9-16(13)8-6-11-4-3-5-12(14)10-11/h3-5,7,9-10H,2H2,1H3
InChIKeyABOBTLCRTIOUKC-UHFFFAOYSA-N
XLogP3.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole?
The IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole (CID 135041805) is 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole?
The canonical SMILES for 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole is CCc1nccn1C#Cc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole?
The InChIKey is ABOBTLCRTIOUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-2-13-15-7-9-16(13)8-6-11-4-3-5-12(14)10-11/h3-5,7,9-10H,2H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole?
1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole has a molecular weight of 275.15 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethynyl]-2-ethylimidazole is sourced from PubChem (CID 135041805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).