N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine

C14H19N3O — CID 128850262

IUPACN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine
SMILESC1=CC2CCC1CC2CNc1nnc(C2CC2)o1
InChIInChI=1S/C14H19N3O/c1-3-10-4-2-9(1)7-12(10)8-15-14-17-16-13(18-14)11-5-6-11/h1,3,9-12H,2,4-8H2,(H,15,17)
InChIKeyIINOGQWJKXHCSE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.96
Rot. Bonds4

About N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine

N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine (PubChem CID 128850262) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine
PubChem CID128850262
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine
SMILESC1=CC2CCC1CC2CNc1nnc(C2CC2)o1
InChIInChI=1S/C14H19N3O/c1-3-10-4-2-9(1)7-12(10)8-15-14-17-16-13(18-14)11-5-6-11/h1,3,9-12H,2,4-8H2,(H,15,17)
InChIKeyIINOGQWJKXHCSE-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine (CID 128850262) is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine is C1=CC2CCC1CC2CNc1nnc(C2CC2)o1.
What is the InChIKey of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine?
The InChIKey is IINOGQWJKXHCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-10-4-2-9(1)7-12(10)8-15-14-17-16-13(18-14)11-5-6-11/h1,3,9-12H,2,4-8H2,(H,15,17).
What are the key properties of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine?
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine has a molecular weight of 245.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-5-cyclopropyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 128850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).