ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate

C11H11N3O3 — CID 70211595

IUPACethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C11H11N3O3/c1-2-16-11(15)10-14-13-9(17-10)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3
InChIKeyKOFGSMVJVDICDZ-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.50
Rot. Bonds3

About ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 70211595) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID70211595
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C11H11N3O3/c1-2-16-11(15)10-14-13-9(17-10)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3
InChIKeyKOFGSMVJVDICDZ-UHFFFAOYSA-N
XLogP1.50
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 70211595) is ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KOFGSMVJVDICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-16-11(15)10-14-13-9(17-10)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3.
What are the key properties of ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 70211595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).