2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile

C15H10BrN3 — CID 81488542

IUPAC2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
SMILESCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1Br
InChIInChI=1S/C15H10BrN3/c1-9-2-4-11(7-12(9)16)15-18-13-5-3-10(8-17)6-14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyZFQCOZLJWJPPDX-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.17
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile

2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile (PubChem CID 81488542) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
PubChem CID81488542
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
SMILESCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1Br
InChIInChI=1S/C15H10BrN3/c1-9-2-4-11(7-12(9)16)15-18-13-5-3-10(8-17)6-14(13)19-15/h2-7H,1H3,(H,18,19)
InChIKeyZFQCOZLJWJPPDX-UHFFFAOYSA-N
XLogP4.17
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile (CID 81488542) is 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile is Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is ZFQCOZLJWJPPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c1-9-2-4-11(7-12(9)16)15-18-13-5-3-10(8-17)6-14(13)19-15/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile?
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 312.17 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 81488542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).