5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole

C8H9N3O2 — CID 19968390

IUPAC5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole
SMILESO=C=Nc1noc(C2CCCC2)n1
InChIInChI=1S/C8H9N3O2/c12-5-9-8-10-7(13-11-8)6-3-1-2-4-6/h6H,1-4H2
InChIKeyKVUOBPSAAASDSR-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.69
Rot. Bonds2

About 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole

5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole (PubChem CID 19968390) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole
PubChem CID19968390
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole
SMILESO=C=Nc1noc(C2CCCC2)n1
InChIInChI=1S/C8H9N3O2/c12-5-9-8-10-7(13-11-8)6-3-1-2-4-6/h6H,1-4H2
InChIKeyKVUOBPSAAASDSR-UHFFFAOYSA-N
XLogP1.69
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-Cyclopentyl-1,2,4-oxadiazol-3-amine
CID 53418487
5-Cyclopentyl-3-ethyl-1,2,4-oxadiazole
CID 127300589
5-(2,2-Difluorocyclopentyl)-3-methyl-1,2,4-oxadiazole
CID 126994118
5-(3-Fluorocyclopentyl)-3-methyl-1,2,4-oxadiazole
CID 126996044
3-Ethyl-5-(1-fluorocyclopentyl)-1,2,4-oxadiazole
CID 130670023
5-(2,2-Difluorocyclopentyl)-1,2,4-oxadiazol-3-amine
CID 130831448
3-Bromo-5-(2,2-difluorocyclopentyl)-1,2,4-oxadiazole
CID 131025626
3-(Chloromethyl)-5-cyclopentyl-1,2,4-oxadiazole
CID 28064194
5-Cyclopentyl-3-propan-2-yl-1,2,4-oxadiazole
CID 57867623
5-Cyclopentyl-3-methyl-1,2,4-oxadiazole
CID 59007020
5-Cyclopentyl-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole
CID 59405197
5-Isopentyl-1,2,4-oxadiazol-3-amine
CID 63692240

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole (CID 19968390) is 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole is O=C=Nc1noc(C2CCCC2)n1.
What is the InChIKey of 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole?
The InChIKey is KVUOBPSAAASDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c12-5-9-8-10-7(13-11-8)6-3-1-2-4-6/h6H,1-4H2.
What are the key properties of 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole?
5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole has a molecular weight of 179.18 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-3-isocyanato-1,2,4-oxadiazole is sourced from PubChem (CID 19968390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).