2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile

C15H10BrN3O — CID 104720650

IUPAC2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCOc1ccc(Br)c(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C15H10BrN3O/c1-20-10-5-6-12(16)11(7-10)15-18-13-4-2-3-9(8-17)14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyCYYRWPWFSIZJHE-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.87
Rot. Bonds2

About 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile

2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720650) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720650
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCOc1ccc(Br)c(-c2nc3c(C#N)cccc3[nH]2)c1
InChIInChI=1S/C15H10BrN3O/c1-20-10-5-6-12(16)11(7-10)15-18-13-4-2-3-9(8-17)14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyCYYRWPWFSIZJHE-UHFFFAOYSA-N
XLogP3.87
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile (CID 104720650) is 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile is COc1ccc(Br)c(-c2nc3c(C#N)cccc3[nH]2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is CYYRWPWFSIZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/c1-20-10-5-6-12(16)11(7-10)15-18-13-4-2-3-9(8-17)14(13)19-15/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile?
2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 328.17 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).