5-(4-ethynylphenyl)-1,3-oxazole

C11H7NO — CID 18525707

IUPAC5-(4-ethynylphenyl)-1,3-oxazole
SMILESC#Cc1ccc(-c2cnco2)cc1
InChIInChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H
InChIKeyCYRYZDZQFDRTHD-UHFFFAOYSA-N
MW169.18 g/mol
LogP2.32
Rot. Bonds1

About 5-(4-ethynylphenyl)-1,3-oxazole

5-(4-ethynylphenyl)-1,3-oxazole (PubChem CID 18525707) has the molecular formula C11H7NO and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(4-ethynylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-ethynylphenyl)-1,3-oxazole
PubChem CID18525707
Molecular FormulaC11H7NO
Molecular Weight169.18 g/mol
Exact Mass169.05
IUPAC Name5-(4-ethynylphenyl)-1,3-oxazole
SMILESC#Cc1ccc(-c2cnco2)cc1
InChIInChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H
InChIKeyCYRYZDZQFDRTHD-UHFFFAOYSA-N
XLogP2.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 52.32
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 5-(4-ethynylphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-ethynylphenyl)-1,3-oxazole (CID 18525707) is 5-(4-ethynylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-ethynylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-ethynylphenyl)-1,3-oxazole is C#Cc1ccc(-c2cnco2)cc1.
What is the InChIKey of 5-(4-ethynylphenyl)-1,3-oxazole?
The InChIKey is CYRYZDZQFDRTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO/c1-2-9-3-5-10(6-4-9)11-7-12-8-13-11/h1,3-8H.
What are the key properties of 5-(4-ethynylphenyl)-1,3-oxazole?
5-(4-ethynylphenyl)-1,3-oxazole has a molecular weight of 169.18 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylphenyl)-1,3-oxazole is sourced from PubChem (CID 18525707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).