1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone

C15H10N2O — CID 53380917

IUPAC1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone
SMILESC#Cn1ccnc1C#Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H10N2O/c1-3-17-11-10-16-15(17)9-6-13-4-7-14(8-5-13)12(2)18/h1,4-5,7-8,10-11H,2H3
InChIKeyFMVTWCFOUBEDDY-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.92
Rot. Bonds1

About 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone

1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone (PubChem CID 53380917) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone
PubChem CID53380917
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone
SMILESC#Cn1ccnc1C#Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H10N2O/c1-3-17-11-10-16-15(17)9-6-13-4-7-14(8-5-13)12(2)18/h1,4-5,7-8,10-11H,2H3
InChIKeyFMVTWCFOUBEDDY-UHFFFAOYSA-N
XLogP1.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone (CID 53380917) is 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone is C#Cn1ccnc1C#Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone?
The InChIKey is FMVTWCFOUBEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c1-3-17-11-10-16-15(17)9-6-13-4-7-14(8-5-13)12(2)18/h1,4-5,7-8,10-11H,2H3.
What are the key properties of 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone?
1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone has a molecular weight of 234.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-ethynylimidazol-2-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 53380917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).