3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C14H15N3O2 — CID 64982340

IUPAC3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(C3Cc4ccccc43)no2)CCOC1
InChIInChI=1S/C14H15N3O2/c15-14(5-6-18-8-14)13-16-12(17-19-13)11-7-9-3-1-2-4-10(9)11/h1-4,11H,5-8,15H2
InChIKeyNXRBZTCEXSKQIC-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.33
Rot. Bonds2

About 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 64982340) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID64982340
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(C3Cc4ccccc43)no2)CCOC1
InChIInChI=1S/C14H15N3O2/c15-14(5-6-18-8-14)13-16-12(17-19-13)11-7-9-3-1-2-4-10(9)11/h1-4,11H,5-8,15H2
InChIKeyNXRBZTCEXSKQIC-UHFFFAOYSA-N
XLogP1.33
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 64982340) is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1(c2nc(C3Cc4ccccc43)no2)CCOC1.
What is the InChIKey of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is NXRBZTCEXSKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-14(5-6-18-8-14)13-16-12(17-19-13)11-7-9-3-1-2-4-10(9)11/h1-4,11H,5-8,15H2.
What are the key properties of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 257.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 64982340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).