1-methyl-5-(2-phenylethynyl)benzimidazole

C16H12N2 — CID 53325005

IUPAC1-methyl-5-(2-phenylethynyl)benzimidazole
SMILESCn1cnc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C16H12N2/c1-18-12-17-15-11-14(9-10-16(15)18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
InChIKeyJJUFSGIIQIFBBK-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.97
Rot. Bonds

About 1-methyl-5-(2-phenylethynyl)benzimidazole

1-methyl-5-(2-phenylethynyl)benzimidazole (PubChem CID 53325005) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-methyl-5-(2-phenylethynyl)benzimidazole.

Molecular Properties

Compound Name1-methyl-5-(2-phenylethynyl)benzimidazole
PubChem CID53325005
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name1-methyl-5-(2-phenylethynyl)benzimidazole
SMILESCn1cnc2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C16H12N2/c1-18-12-17-15-11-14(9-10-16(15)18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
InChIKeyJJUFSGIIQIFBBK-UHFFFAOYSA-N
XLogP2.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-phenylethynyl)benzimidazole?
The IUPAC name of 1-methyl-5-(2-phenylethynyl)benzimidazole (CID 53325005) is 1-methyl-5-(2-phenylethynyl)benzimidazole.
What is the SMILES notation for 1-methyl-5-(2-phenylethynyl)benzimidazole?
The canonical SMILES for 1-methyl-5-(2-phenylethynyl)benzimidazole is Cn1cnc2cc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-5-(2-phenylethynyl)benzimidazole?
The InChIKey is JJUFSGIIQIFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-18-12-17-15-11-14(9-10-16(15)18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3.
What are the key properties of 1-methyl-5-(2-phenylethynyl)benzimidazole?
1-methyl-5-(2-phenylethynyl)benzimidazole has a molecular weight of 232.29 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenylethynyl)benzimidazole is sourced from PubChem (CID 53325005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).