5-bromo-1-(oxan-3-yl)benzimidazole

C12H13BrN2O — CID 118338387

IUPAC5-bromo-1-(oxan-3-yl)benzimidazole
SMILESBrc1ccc2c(c1)ncn2C1CCCOC1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-16-7-10/h3-4,6,8,10H,1-2,5,7H2
InChIKeyPCMMNVAPLSRBHS-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.15
Rot. Bonds1

About 5-bromo-1-(oxan-3-yl)benzimidazole

5-bromo-1-(oxan-3-yl)benzimidazole (PubChem CID 118338387) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-bromo-1-(oxan-3-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-1-(oxan-3-yl)benzimidazole
PubChem CID118338387
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name5-bromo-1-(oxan-3-yl)benzimidazole
SMILESBrc1ccc2c(c1)ncn2C1CCCOC1
InChIInChI=1S/C12H13BrN2O/c13-9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-16-7-10/h3-4,6,8,10H,1-2,5,7H2
InChIKeyPCMMNVAPLSRBHS-UHFFFAOYSA-N
XLogP3.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-3-yl)benzimidazole?
The IUPAC name of 5-bromo-1-(oxan-3-yl)benzimidazole (CID 118338387) is 5-bromo-1-(oxan-3-yl)benzimidazole.
What is the SMILES notation for 5-bromo-1-(oxan-3-yl)benzimidazole?
The canonical SMILES for 5-bromo-1-(oxan-3-yl)benzimidazole is Brc1ccc2c(c1)ncn2C1CCCOC1.
What is the InChIKey of 5-bromo-1-(oxan-3-yl)benzimidazole?
The InChIKey is PCMMNVAPLSRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-16-7-10/h3-4,6,8,10H,1-2,5,7H2.
What are the key properties of 5-bromo-1-(oxan-3-yl)benzimidazole?
5-bromo-1-(oxan-3-yl)benzimidazole has a molecular weight of 281.15 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-3-yl)benzimidazole is sourced from PubChem (CID 118338387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).