2-buta-1,3-dienyl-1,3-oxazole

C7H7NO — CID 57241033

IUPAC2-buta-1,3-dienyl-1,3-oxazole
SMILESC=CC=Cc1ncco1
InChIInChI=1S/C7H7NO/c1-2-3-4-7-8-5-6-9-7/h2-6H,1H2
InChIKeyHACLDAGMXSFWAM-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.87
Rot. Bonds2

About 2-buta-1,3-dienyl-1,3-oxazole

2-buta-1,3-dienyl-1,3-oxazole (PubChem CID 57241033) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-1,3-oxazole.

Molecular Properties

Compound Name2-buta-1,3-dienyl-1,3-oxazole
PubChem CID57241033
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2-buta-1,3-dienyl-1,3-oxazole
SMILESC=CC=Cc1ncco1
InChIInChI=1S/C7H7NO/c1-2-3-4-7-8-5-6-9-7/h2-6H,1H2
InChIKeyHACLDAGMXSFWAM-UHFFFAOYSA-N
XLogP1.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-buta-1,3-dienyl-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 2-buta-1,3-dienyl-1,3-oxazole?
The IUPAC name of 2-buta-1,3-dienyl-1,3-oxazole (CID 57241033) is 2-buta-1,3-dienyl-1,3-oxazole.
What is the SMILES notation for 2-buta-1,3-dienyl-1,3-oxazole?
The canonical SMILES for 2-buta-1,3-dienyl-1,3-oxazole is C=CC=Cc1ncco1.
What is the InChIKey of 2-buta-1,3-dienyl-1,3-oxazole?
The InChIKey is HACLDAGMXSFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-2-3-4-7-8-5-6-9-7/h2-6H,1H2.
What are the key properties of 2-buta-1,3-dienyl-1,3-oxazole?
2-buta-1,3-dienyl-1,3-oxazole has a molecular weight of 121.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-1,3-oxazole is sourced from PubChem (CID 57241033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).