1-ethynyl-5-methylbenzimidazole

C10H8N2 — CID 119085875

IUPAC1-ethynyl-5-methylbenzimidazole
SMILESC#Cn1cnc2cc(C)ccc21
InChIInChI=1S/C10H8N2/c1-3-12-7-11-9-6-8(2)4-5-10(9)12/h1,4-7H,2H3
InChIKeyWQWSEQSDURVHDV-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.78
Rot. Bonds

About 1-ethynyl-5-methylbenzimidazole

1-ethynyl-5-methylbenzimidazole (PubChem CID 119085875) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-ethynyl-5-methylbenzimidazole.

Molecular Properties

Compound Name1-ethynyl-5-methylbenzimidazole
PubChem CID119085875
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name1-ethynyl-5-methylbenzimidazole
SMILESC#Cn1cnc2cc(C)ccc21
InChIInChI=1S/C10H8N2/c1-3-12-7-11-9-6-8(2)4-5-10(9)12/h1,4-7H,2H3
InChIKeyWQWSEQSDURVHDV-UHFFFAOYSA-N
XLogP1.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.78
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-ethynyl-5-methylbenzimidazole?
The IUPAC name of 1-ethynyl-5-methylbenzimidazole (CID 119085875) is 1-ethynyl-5-methylbenzimidazole.
What is the SMILES notation for 1-ethynyl-5-methylbenzimidazole?
The canonical SMILES for 1-ethynyl-5-methylbenzimidazole is C#Cn1cnc2cc(C)ccc21.
What is the InChIKey of 1-ethynyl-5-methylbenzimidazole?
The InChIKey is WQWSEQSDURVHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c1-3-12-7-11-9-6-8(2)4-5-10(9)12/h1,4-7H,2H3.
What are the key properties of 1-ethynyl-5-methylbenzimidazole?
1-ethynyl-5-methylbenzimidazole has a molecular weight of 156.19 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-5-methylbenzimidazole is sourced from PubChem (CID 119085875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).