4-bromo-1-ethylbenzimidazole

C9H9BrN2 — CID 70813389

IUPAC4-bromo-1-ethylbenzimidazole
SMILESCCn1cnc2c(Br)cccc21
InChIInChI=1S/C9H9BrN2/c1-2-12-6-11-9-7(10)4-3-5-8(9)12/h3-6H,2H2,1H3
InChIKeyQSMHMUDYCSOQEM-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.82
Rot. Bonds1

About 4-bromo-1-ethylbenzimidazole

4-bromo-1-ethylbenzimidazole (PubChem CID 70813389) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 4-bromo-1-ethylbenzimidazole.

Molecular Properties

Compound Name4-bromo-1-ethylbenzimidazole
PubChem CID70813389
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name4-bromo-1-ethylbenzimidazole
SMILESCCn1cnc2c(Br)cccc21
InChIInChI=1S/C9H9BrN2/c1-2-12-6-11-9-7(10)4-3-5-8(9)12/h3-6H,2H2,1H3
InChIKeyQSMHMUDYCSOQEM-UHFFFAOYSA-N
XLogP2.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethylbenzimidazole?
The IUPAC name of 4-bromo-1-ethylbenzimidazole (CID 70813389) is 4-bromo-1-ethylbenzimidazole.
What is the SMILES notation for 4-bromo-1-ethylbenzimidazole?
The canonical SMILES for 4-bromo-1-ethylbenzimidazole is CCn1cnc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-ethylbenzimidazole?
The InChIKey is QSMHMUDYCSOQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-2-12-6-11-9-7(10)4-3-5-8(9)12/h3-6H,2H2,1H3.
What are the key properties of 4-bromo-1-ethylbenzimidazole?
4-bromo-1-ethylbenzimidazole has a molecular weight of 225.09 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethylbenzimidazole is sourced from PubChem (CID 70813389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).