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

C9H15N3O3 — CID 112631652

IUPACethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCCNCc1nc(C(=O)OCC)no1
InChIInChI=1S/C9H15N3O3/c1-3-5-10-6-7-11-8(12-15-7)9(13)14-4-2/h10H,3-6H2,1-2H3
InChIKeyVXHPPSHUKFEJMX-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.75
Rot. Bonds6

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

ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631652) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631652
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCCNCc1nc(C(=O)OCC)no1
InChIInChI=1S/C9H15N3O3/c1-3-5-10-6-7-11-8(12-15-7)9(13)14-4-2/h10H,3-6H2,1-2H3
InChIKeyVXHPPSHUKFEJMX-UHFFFAOYSA-N
XLogP0.75
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate (CID 112631652) is ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate is CCCNCc1nc(C(=O)OCC)no1.
What is the InChIKey of ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is VXHPPSHUKFEJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-5-10-6-7-11-8(12-15-7)9(13)14-4-2/h10H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(propylaminomethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).