2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole

C7H11ClN2O — CID 53440894

IUPAC2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(CCl)o1
InChIInChI=1S/C7H11ClN2O/c1-5(2)3-6-9-10-7(4-8)11-6/h5H,3-4H2,1-2H3
InChIKeyCPDGQEXQTVITAY-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.01
Rot. Bonds3

About 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole (PubChem CID 53440894) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
PubChem CID53440894
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(CCl)o1
InChIInChI=1S/C7H11ClN2O/c1-5(2)3-6-9-10-7(4-8)11-6/h5H,3-4H2,1-2H3
InChIKeyCPDGQEXQTVITAY-UHFFFAOYSA-N
XLogP2.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole (CID 53440894) is 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole is CC(C)Cc1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The InChIKey is CPDGQEXQTVITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-5(2)3-6-9-10-7(4-8)11-6/h5H,3-4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole has a molecular weight of 174.63 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).