butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate

C13H14N2O3 — CID 589249

IUPACbutyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOC(=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C13H14N2O3/c1-2-3-9-17-13(16)12-15-14-11(18-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyDZYHGTWIYBWZPZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.69
Rot. Bonds5

About butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate

butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 589249) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID589249
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebutyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOC(=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C13H14N2O3/c1-2-3-9-17-13(16)12-15-14-11(18-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyDZYHGTWIYBWZPZ-UHFFFAOYSA-N
XLogP2.69
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate (CID 589249) is butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate is CCCCOC(=O)c1nnc(-c2ccccc2)o1.
What is the InChIKey of butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DZYHGTWIYBWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-9-17-13(16)12-15-14-11(18-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 589249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).