3-prop-1-ynyl-1,2-oxazole

C6H5NO — CID 10219396

IUPAC3-prop-1-ynyl-1,2-oxazole
SMILESCC#Cc1ccon1
InChIInChI=1S/C6H5NO/c1-2-3-6-4-5-8-7-6/h4-5H,1H3
InChIKeyUTALHTOTIGSKQZ-UHFFFAOYSA-N
MW107.11 g/mol
LogP1.05
Rot. Bonds

About 3-prop-1-ynyl-1,2-oxazole

3-prop-1-ynyl-1,2-oxazole (PubChem CID 10219396) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 3-prop-1-ynyl-1,2-oxazole.

Molecular Properties

Compound Name3-prop-1-ynyl-1,2-oxazole
PubChem CID10219396
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name3-prop-1-ynyl-1,2-oxazole
SMILESCC#Cc1ccon1
InChIInChI=1S/C6H5NO/c1-2-3-6-4-5-8-7-6/h4-5H,1H3
InChIKeyUTALHTOTIGSKQZ-UHFFFAOYSA-N
XLogP1.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 51.05
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 3-prop-1-ynyl-1,2-oxazole?
The IUPAC name of 3-prop-1-ynyl-1,2-oxazole (CID 10219396) is 3-prop-1-ynyl-1,2-oxazole.
What is the SMILES notation for 3-prop-1-ynyl-1,2-oxazole?
The canonical SMILES for 3-prop-1-ynyl-1,2-oxazole is CC#Cc1ccon1.
What is the InChIKey of 3-prop-1-ynyl-1,2-oxazole?
The InChIKey is UTALHTOTIGSKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-2-3-6-4-5-8-7-6/h4-5H,1H3.
What are the key properties of 3-prop-1-ynyl-1,2-oxazole?
3-prop-1-ynyl-1,2-oxazole has a molecular weight of 107.11 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynyl-1,2-oxazole is sourced from PubChem (CID 10219396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).