5-ethynyl-2,4-dimethyl-1,3-oxazole

C7H7NO — CID 170904596

IUPAC5-ethynyl-2,4-dimethyl-1,3-oxazole
SMILESC#Cc1oc(C)nc1C
InChIInChI=1S/C7H7NO/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3
InChIKeyWIKHIMOKVQJIQP-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.27
Rot. Bonds

About 5-ethynyl-2,4-dimethyl-1,3-oxazole

5-ethynyl-2,4-dimethyl-1,3-oxazole (PubChem CID 170904596) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethyl-1,3-oxazole
PubChem CID170904596
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name5-ethynyl-2,4-dimethyl-1,3-oxazole
SMILESC#Cc1oc(C)nc1C
InChIInChI=1S/C7H7NO/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3
InChIKeyWIKHIMOKVQJIQP-UHFFFAOYSA-N
XLogP1.27
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-2,4-dimethyl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethyl-1,3-oxazole?
The IUPAC name of 5-ethynyl-2,4-dimethyl-1,3-oxazole (CID 170904596) is 5-ethynyl-2,4-dimethyl-1,3-oxazole.
What is the SMILES notation for 5-ethynyl-2,4-dimethyl-1,3-oxazole?
The canonical SMILES for 5-ethynyl-2,4-dimethyl-1,3-oxazole is C#Cc1oc(C)nc1C.
What is the InChIKey of 5-ethynyl-2,4-dimethyl-1,3-oxazole?
The InChIKey is WIKHIMOKVQJIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethyl-1,3-oxazole?
5-ethynyl-2,4-dimethyl-1,3-oxazole has a molecular weight of 121.14 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethyl-1,3-oxazole is sourced from PubChem (CID 170904596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).