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

C11H19ClN2O — CID 43513193

IUPAC2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole
SMILESCCCCC(CC)c1nnc(CCCl)o1
InChIInChI=1S/C11H19ClN2O/c1-3-5-6-9(4-2)11-14-13-10(15-11)7-8-12/h9H,3-8H2,1-2H3
InChIKeyIHRSEYNYAMZYTA-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.53
Rot. Bonds7

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

2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole (PubChem CID 43513193) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole
PubChem CID43513193
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole
SMILESCCCCC(CC)c1nnc(CCCl)o1
InChIInChI=1S/C11H19ClN2O/c1-3-5-6-9(4-2)11-14-13-10(15-11)7-8-12/h9H,3-8H2,1-2H3
InChIKeyIHRSEYNYAMZYTA-UHFFFAOYSA-N
XLogP3.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylpropan-2-amine
CID 55043742
2-(3-chloropropyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 43513337
2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid
CID 61327906
2-(2-chloroethyl)-5-nonyl-1,3,4-oxadiazole
CID 65448728
5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
CID 107819573
2-(2-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513170
N-ethyl-1-(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 62163225
2-(chloromethyl)-5-heptan-4-yl-1,3,4-oxadiazole
CID 82984323
2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
CID 65448540
2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole
CID 104517851
2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036
N-[3-(5-pentan-3-yl-1,3,4-oxadiazol-2-yl)propyl]cyclopropanamine
CID 62137109

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole (CID 43513193) is 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole is CCCCC(CC)c1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole?
The InChIKey is IHRSEYNYAMZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c1-3-5-6-9(4-2)11-14-13-10(15-11)7-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole has a molecular weight of 230.74 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 43513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).