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

C17H15N3O — CID 64982330

IUPAC3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H15N3O/c1-10-6-7-12(18)9-14(10)17-19-16(20-21-17)15-8-11-4-2-3-5-13(11)15/h2-7,9,15H,8,18H2,1H3
InChIKeySVHKDMZMLJECCV-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.32
Rot. Bonds2

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

3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 64982330) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID64982330
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H15N3O/c1-10-6-7-12(18)9-14(10)17-19-16(20-21-17)15-8-11-4-2-3-5-13(11)15/h2-7,9,15H,8,18H2,1H3
InChIKeySVHKDMZMLJECCV-UHFFFAOYSA-N
XLogP3.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-4-methylaniline?
The IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 64982330) is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is SVHKDMZMLJECCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-10-6-7-12(18)9-14(10)17-19-16(20-21-17)15-8-11-4-2-3-5-13(11)15/h2-7,9,15H,8,18H2,1H3.
What are the key properties of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 277.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-methylaniline is sourced from PubChem (CID 64982330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).