2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide

C14H8N2O2 — CID 87072284

IUPAC2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide
SMILESNC(=O)c1ccccc1C#CC#Cc1ccno1
InChIInChI=1S/C14H8N2O2/c15-14(17)13-8-4-2-6-11(13)5-1-3-7-12-9-10-16-18-12/h2,4,6,8-10H,(H2,15,17)
InChIKeyWSGSALBFDLWIRT-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.18
Rot. Bonds1

About 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide

2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide (PubChem CID 87072284) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound Name2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide
PubChem CID87072284
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide
SMILESNC(=O)c1ccccc1C#CC#Cc1ccno1
InChIInChI=1S/C14H8N2O2/c15-14(17)13-8-4-2-6-11(13)5-1-3-7-12-9-10-16-18-12/h2,4,6,8-10H,(H2,15,17)
InChIKeyWSGSALBFDLWIRT-UHFFFAOYSA-N
XLogP1.18
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide?
The IUPAC name of 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide (CID 87072284) is 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide?
The canonical SMILES for 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide is NC(=O)c1ccccc1C#CC#Cc1ccno1.
What is the InChIKey of 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide?
The InChIKey is WSGSALBFDLWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c15-14(17)13-8-4-2-6-11(13)5-1-3-7-12-9-10-16-18-12/h2,4,6,8-10H,(H2,15,17).
What are the key properties of 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide?
2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide has a molecular weight of 236.23 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 87072284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).