3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole

C11H9N3O3 — CID 70391910

IUPAC3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
SMILESC=CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C11H9N3O3/c1-2-5-10-12-11(13-17-10)8-6-3-4-7-9(8)14(15)16/h2-4,6-7H,1,5H2
InChIKeyBLWRYQPKXQNLQP-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.37
Rot. Bonds4

About 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole

3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole (PubChem CID 70391910) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
PubChem CID70391910
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
SMILESC=CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C11H9N3O3/c1-2-5-10-12-11(13-17-10)8-6-3-4-7-9(8)14(15)16/h2-4,6-7H,1,5H2
InChIKeyBLWRYQPKXQNLQP-UHFFFAOYSA-N
XLogP2.37
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole?
The IUPAC name of 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole (CID 70391910) is 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole is C=CCc1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole?
The InChIKey is BLWRYQPKXQNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-5-10-12-11(13-17-10)8-6-3-4-7-9(8)14(15)16/h2-4,6-7H,1,5H2.
What are the key properties of 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole?
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole has a molecular weight of 231.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole is sourced from PubChem (CID 70391910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).