3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole

C11H11N5O — CID 59667659

IUPAC3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(CCN=[N+]=[N-])cc2)no1
InChIInChI=1S/C11H11N5O/c1-8-14-11(15-17-8)10-4-2-9(3-5-10)6-7-13-16-12/h2-5H,6-7H2,1H3
InChIKeyXXZGSKXHOVKXLL-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.90
Rot. Bonds4

About 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole

3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 59667659) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID59667659
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(CCN=[N+]=[N-])cc2)no1
InChIInChI=1S/C11H11N5O/c1-8-14-11(15-17-8)10-4-2-9(3-5-10)6-7-13-16-12/h2-5H,6-7H2,1H3
InChIKeyXXZGSKXHOVKXLL-UHFFFAOYSA-N
XLogP2.90
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole (CID 59667659) is 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2ccc(CCN=[N+]=[N-])cc2)no1.
What is the InChIKey of 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is XXZGSKXHOVKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-8-14-11(15-17-8)10-4-2-9(3-5-10)6-7-13-16-12/h2-5H,6-7H2,1H3.
What are the key properties of 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 229.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 59667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).