6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole

C17H17BrN2O — CID 50754096

IUPAC6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
SMILESCC(C)c1ccccc1OCc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H17BrN2O/c1-11(2)13-5-3-4-6-16(13)21-10-17-19-14-8-7-12(18)9-15(14)20-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyGVHUISGVOGFLEK-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.03
Rot. Bonds4

About 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole

6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole (PubChem CID 50754096) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
PubChem CID50754096
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
SMILESCC(C)c1ccccc1OCc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H17BrN2O/c1-11(2)13-5-3-4-6-16(13)21-10-17-19-14-8-7-12(18)9-15(14)20-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyGVHUISGVOGFLEK-UHFFFAOYSA-N
XLogP5.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole (CID 50754096) is 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole is CC(C)c1ccccc1OCc1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole?
The InChIKey is GVHUISGVOGFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11(2)13-5-3-4-6-16(13)21-10-17-19-14-8-7-12(18)9-15(14)20-17/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole?
6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole has a molecular weight of 345.24 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-propan-2-ylphenoxy)methyl]-1H-benzimidazole is sourced from PubChem (CID 50754096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).