2-ethynyl-1,3-oxazole

C5H3NO — CID 72506564

IUPAC2-ethynyl-1,3-oxazole
SMILESC#Cc1ncco1
InChIInChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H
InChIKeyMDHZULUDMSSOSC-UHFFFAOYSA-N
MW93.08 g/mol
LogP0.66
Rot. Bonds

About 2-ethynyl-1,3-oxazole

2-ethynyl-1,3-oxazole (PubChem CID 72506564) has the molecular formula C5H3NO and a molecular weight of 93.08 g/mol. Its IUPAC name is 2-ethynyl-1,3-oxazole.

Molecular Properties

Compound Name2-ethynyl-1,3-oxazole
PubChem CID72506564
Molecular FormulaC5H3NO
Molecular Weight93.08 g/mol
Exact Mass93.02
IUPAC Name2-ethynyl-1,3-oxazole
SMILESC#Cc1ncco1
InChIInChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H
InChIKeyMDHZULUDMSSOSC-UHFFFAOYSA-N
XLogP0.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.08
LogP ≤ 50.66
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-ethynyl-1,3-oxazole?
The IUPAC name of 2-ethynyl-1,3-oxazole (CID 72506564) is 2-ethynyl-1,3-oxazole.
What is the SMILES notation for 2-ethynyl-1,3-oxazole?
The canonical SMILES for 2-ethynyl-1,3-oxazole is C#Cc1ncco1.
What is the InChIKey of 2-ethynyl-1,3-oxazole?
The InChIKey is MDHZULUDMSSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO/c1-2-5-6-3-4-7-5/h1,3-4H.
What are the key properties of 2-ethynyl-1,3-oxazole?
2-ethynyl-1,3-oxazole has a molecular weight of 93.08 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-oxazole is sourced from PubChem (CID 72506564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).