4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole

C16H13BrN2O — CID 5328522

IUPAC4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole
SMILESC=CCOc1ccc2c(ncn2-c2ccccc2)c1Br
InChIInChI=1S/C16H13BrN2O/c1-2-10-20-14-9-8-13-16(15(14)17)18-11-19(13)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyHVIXRKTVUXNDKM-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole

4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole (PubChem CID 5328522) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole.

Molecular Properties

Compound Name4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole
PubChem CID5328522
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole
SMILESC=CCOc1ccc2c(ncn2-c2ccccc2)c1Br
InChIInChI=1S/C16H13BrN2O/c1-2-10-20-14-9-8-13-16(15(14)17)18-11-19(13)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyHVIXRKTVUXNDKM-UHFFFAOYSA-N
XLogP4.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole?
The IUPAC name of 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole (CID 5328522) is 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole.
What is the SMILES notation for 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole?
The canonical SMILES for 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole is C=CCOc1ccc2c(ncn2-c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole?
The InChIKey is HVIXRKTVUXNDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-2-10-20-14-9-8-13-16(15(14)17)18-11-19(13)12-6-4-3-5-7-12/h2-9,11H,1,10H2.
What are the key properties of 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole?
4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole has a molecular weight of 329.20 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenyl-5-prop-2-enoxybenzimidazole is sourced from PubChem (CID 5328522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).