2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole

C15H19BrN2O — CID 22643420

IUPAC2-(5-bromopentoxy)-1-prop-1-en-2-ylbenzimidazole
SMILESCC(=C)N1C2=CC=CC=C2N=C1OCCCCCBr
InChIInChI=1S/C15H19BrN2O/c1-12(2)18-14-9-5-4-8-13(14)17-15(18)19-11-7-3-6-10-16/h4-5,8-9H,1,3,6-7,10-11H2,2H3
InChIKeyCHMSTWOUSXLQJP-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.50
Rot. Bonds7

About 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole

2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole (PubChem CID 22643420) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-(5-bromopentoxy)-1-prop-1-en-2-ylbenzimidazole.

Molecular Properties

Compound Name2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole
PubChem CID22643420
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2-(5-bromopentoxy)-1-prop-1-en-2-ylbenzimidazole
SMILESCC(=C)N1C2=CC=CC=C2N=C1OCCCCCBr
InChIInChI=1S/C15H19BrN2O/c1-12(2)18-14-9-5-4-8-13(14)17-15(18)19-11-7-3-6-10-16/h4-5,8-9H,1,3,6-7,10-11H2,2H3
InChIKeyCHMSTWOUSXLQJP-UHFFFAOYSA-N
XLogP4.50
TPSA27.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity298

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.50
H-Bond Donors ≤ 50
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 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole?
The IUPAC name of 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole (CID 22643420) is 2-(5-bromopentoxy)-1-prop-1-en-2-ylbenzimidazole.
What is the SMILES notation for 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole?
The canonical SMILES for 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole is CC(=C)N1C2=CC=CC=C2N=C1OCCCCCBr.
What is the InChIKey of 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole?
The InChIKey is CHMSTWOUSXLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-12(2)18-14-9-5-4-8-13(14)17-15(18)19-11-7-3-6-10-16/h4-5,8-9H,1,3,6-7,10-11H2,2H3.
What are the key properties of 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole?
2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole has a molecular weight of 323.23 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-Bromo-pentyloxy)-1-isopropenylbenzimidazole is sourced from PubChem (CID 22643420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).