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

C9H7N3O6 — CID 2743387

IUPACethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])o2)no1
InChIInChI=1S/C9H7N3O6/c1-2-16-9(13)8-10-7(11-18-8)5-3-4-6(17-5)12(14)15/h3-4H,2H2,1H3
InChIKeyCXJAPNPWEFVZHT-UHFFFAOYSA-N
MW253.17 g/mol
LogP1.41
Rot. Bonds4

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

ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 2743387) has the molecular formula C9H7N3O6 and a molecular weight of 253.17 g/mol. Its IUPAC name is ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID2743387
Molecular FormulaC9H7N3O6
Molecular Weight253.17 g/mol
Exact Mass253.03
IUPAC Nameethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])o2)no1
InChIInChI=1S/C9H7N3O6/c1-2-16-9(13)8-10-7(11-18-8)5-3-4-6(17-5)12(14)15/h3-4H,2H2,1H3
InChIKeyCXJAPNPWEFVZHT-UHFFFAOYSA-N
XLogP1.41
TPSA121.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate (CID 2743387) is ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc([N+](=O)[O-])o2)no1.
What is the InChIKey of ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is CXJAPNPWEFVZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6/c1-2-16-9(13)8-10-7(11-18-8)5-3-4-6(17-5)12(14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 253.17 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-nitrofuran-2-yl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 2743387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).