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

C8H6ClN3O4 — CID 102661051

IUPAC3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(-c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C8H6ClN3O4/c1-4(9)7-10-8(16-11-7)5-2-3-6(15-5)12(13)14/h2-4H,1H3
InChIKeyWOKCIRQFMKVQTA-UHFFFAOYSA-N
MW243.61 g/mol
LogP2.54
Rot. Bonds3

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

3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole (PubChem CID 102661051) has the molecular formula C8H6ClN3O4 and a molecular weight of 243.61 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
PubChem CID102661051
Molecular FormulaC8H6ClN3O4
Molecular Weight243.61 g/mol
Exact Mass243.00
IUPAC Name3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(-c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C8H6ClN3O4/c1-4(9)7-10-8(16-11-7)5-2-3-6(15-5)12(13)14/h2-4H,1H3
InChIKeyWOKCIRQFMKVQTA-UHFFFAOYSA-N
XLogP2.54
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole (CID 102661051) is 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole is CC(Cl)c1noc(-c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole?
The InChIKey is WOKCIRQFMKVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O4/c1-4(9)7-10-8(16-11-7)5-2-3-6(15-5)12(13)14/h2-4H,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole has a molecular weight of 243.61 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(5-nitrofuran-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).