2-ethyl-7-ethynyl-1-phenylbenzimidazole

C17H14N2 — CID 130236073

IUPAC2-ethyl-7-ethynyl-1-phenylbenzimidazole
SMILESC#Cc1cccc2nc(CC)n(-c3ccccc3)c12
InChIInChI=1S/C17H14N2/c1-3-13-9-8-12-15-17(13)19(16(4-2)18-15)14-10-6-5-7-11-14/h1,5-12H,4H2,2H3
InChIKeyZJFLMPVATBYLEW-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.57
Rot. Bonds2

About 2-ethyl-7-ethynyl-1-phenylbenzimidazole

2-ethyl-7-ethynyl-1-phenylbenzimidazole (PubChem CID 130236073) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-ethyl-7-ethynyl-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-ethyl-7-ethynyl-1-phenylbenzimidazole
PubChem CID130236073
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name2-ethyl-7-ethynyl-1-phenylbenzimidazole
SMILESC#Cc1cccc2nc(CC)n(-c3ccccc3)c12
InChIInChI=1S/C17H14N2/c1-3-13-9-8-12-15-17(13)19(16(4-2)18-15)14-10-6-5-7-11-14/h1,5-12H,4H2,2H3
InChIKeyZJFLMPVATBYLEW-UHFFFAOYSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.57
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 2-ethyl-7-ethynyl-1-phenylbenzimidazole?
The IUPAC name of 2-ethyl-7-ethynyl-1-phenylbenzimidazole (CID 130236073) is 2-ethyl-7-ethynyl-1-phenylbenzimidazole.
What is the SMILES notation for 2-ethyl-7-ethynyl-1-phenylbenzimidazole?
The canonical SMILES for 2-ethyl-7-ethynyl-1-phenylbenzimidazole is C#Cc1cccc2nc(CC)n(-c3ccccc3)c12.
What is the InChIKey of 2-ethyl-7-ethynyl-1-phenylbenzimidazole?
The InChIKey is ZJFLMPVATBYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2/c1-3-13-9-8-12-15-17(13)19(16(4-2)18-15)14-10-6-5-7-11-14/h1,5-12H,4H2,2H3.
What are the key properties of 2-ethyl-7-ethynyl-1-phenylbenzimidazole?
2-ethyl-7-ethynyl-1-phenylbenzimidazole has a molecular weight of 246.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-ethynyl-1-phenylbenzimidazole is sourced from PubChem (CID 130236073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).