2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole

C10H17ClN2O — CID 82984323

IUPAC2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
SMILESCCCC(CCC)c1nnc(CCl)o1
InChIInChI=1S/C10H17ClN2O/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10/h8H,3-7H2,1-2H3
InChIKeyXJBNSNDHYLXALS-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.49
Rot. Bonds6

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

2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole (PubChem CID 82984323) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
PubChem CID82984323
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
SMILESCCCC(CCC)c1nnc(CCl)o1
InChIInChI=1S/C10H17ClN2O/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10/h8H,3-7H2,1-2H3
InChIKeyXJBNSNDHYLXALS-UHFFFAOYSA-N
XLogP3.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.49
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-heptan-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole (CID 82984323) is 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole is CCCC(CCC)c1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
The InChIKey is XJBNSNDHYLXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-3-5-8(6-4-2)10-13-12-9(7-11)14-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole?
2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole has a molecular weight of 216.71 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 82984323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).