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

C9H9ClN2O2 — CID 104797638

IUPAC5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
SMILESCc1ccoc1-c1noc(CCCl)n1
InChIInChI=1S/C9H9ClN2O2/c1-6-3-5-13-8(6)9-11-7(2-4-10)14-12-9/h3,5H,2,4H2,1H3
InChIKeyPEAKZZSUPQFOKY-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.42
Rot. Bonds3

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

5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole (PubChem CID 104797638) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
PubChem CID104797638
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
SMILESCc1ccoc1-c1noc(CCCl)n1
InChIInChI=1S/C9H9ClN2O2/c1-6-3-5-13-8(6)9-11-7(2-4-10)14-12-9/h3,5H,2,4H2,1H3
InChIKeyPEAKZZSUPQFOKY-UHFFFAOYSA-N
XLogP2.42
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636
N-methyl-3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104797709
2-[2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273817
3,3-dimethyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113455522
1-[[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104797801
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
3-(3-methylfuran-2-yl)-5-(2-piperidin-3-ylethyl)-1,2,4-oxadiazole
CID 104797840
1-[[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 104798218
N-[1-cyclopropyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 104807714
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813540
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788840

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole (CID 104797638) is 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole is Cc1ccoc1-c1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole?
The InChIKey is PEAKZZSUPQFOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-6-3-5-13-8(6)9-11-7(2-4-10)14-12-9/h3,5H,2,4H2,1H3.
What are the key properties of 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole has a molecular weight of 212.64 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 104797638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).