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

C7H7NO — CID 53426609

IUPAC4-ethynyl-3,5-dimethyl-1,2-oxazole
SMILESC#Cc1c(C)noc1C
InChIInChI=1S/C7H7NO/c1-4-7-5(2)8-9-6(7)3/h1H,2-3H3
InChIKeyVRIFFHHNSRUZNX-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.27
Rot. Bonds

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

4-ethynyl-3,5-dimethyl-1,2-oxazole (PubChem CID 53426609) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-ethynyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-ethynyl-3,5-dimethyl-1,2-oxazole
PubChem CID53426609
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name4-ethynyl-3,5-dimethyl-1,2-oxazole
SMILESC#Cc1c(C)noc1C
InChIInChI=1S/C7H7NO/c1-4-7-5(2)8-9-6(7)3/h1H,2-3H3
InChIKeyVRIFFHHNSRUZNX-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-ethynyl-3,5-dimethyl-1,2-oxazole (CID 53426609) is 4-ethynyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-ethynyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-ethynyl-3,5-dimethyl-1,2-oxazole is C#Cc1c(C)noc1C.
What is the InChIKey of 4-ethynyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is VRIFFHHNSRUZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-4-7-5(2)8-9-6(7)3/h1H,2-3H3.
What are the key properties of 4-ethynyl-3,5-dimethyl-1,2-oxazole?
4-ethynyl-3,5-dimethyl-1,2-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 4-ethynyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53426609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).