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

C9H8ClN3O4 — CID 43513395

IUPAC2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CCCCl)o2)o1
InChIInChI=1S/C9H8ClN3O4/c10-5-1-2-7-11-12-9(17-7)6-3-4-8(16-6)13(14)15/h3-4H,1-2,5H2
InChIKeyZIOZJFSNDGXTQN-UHFFFAOYSA-N
MW257.63 g/mol
LogP2.41
Rot. Bonds5

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

2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole (PubChem CID 43513395) has the molecular formula C9H8ClN3O4 and a molecular weight of 257.63 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
PubChem CID43513395
Molecular FormulaC9H8ClN3O4
Molecular Weight257.63 g/mol
Exact Mass257.02
IUPAC Name2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CCCCl)o2)o1
InChIInChI=1S/C9H8ClN3O4/c10-5-1-2-7-11-12-9(17-7)6-3-4-8(16-6)13(14)15/h3-4H,1-2,5H2
InChIKeyZIOZJFSNDGXTQN-UHFFFAOYSA-N
XLogP2.41
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 52.41
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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Related Compounds

2-(5-nitrofuran-2-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71389044
2-(1H-indol-3-ylmethyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole
CID 12921346
2-(3-chloropropyl)-5-thiophen-3-yl-1,3,4-oxadiazole
CID 43513413
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
5-(2-chloroethoxy)-2-(5-nitrofuran-2-yl)pyrimidine
CID 91621180
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
CID 55230879
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole (CID 43513395) is 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CCCCl)o2)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole?
The InChIKey is ZIOZJFSNDGXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4/c10-5-1-2-7-11-12-9(17-7)6-3-4-8(16-6)13(14)15/h3-4H,1-2,5H2.
What are the key properties of 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole has a molecular weight of 257.63 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 43513395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).