2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole

C11H9N3O3 — CID 86682822

IUPAC2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
SMILESCc1nnc(/C=C/c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H9N3O3/c1-8-12-13-11(17-8)7-4-9-2-5-10(6-3-9)14(15)16/h2-7H,1H3/b7-4+
InChIKeySULSSBUNWNDHON-QPJJXVBHSA-N
MW231.21 g/mol
LogP2.46
Rot. Bonds3

About 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole

2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 86682822) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID86682822
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
SMILESCc1nnc(/C=C/c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H9N3O3/c1-8-12-13-11(17-8)7-4-9-2-5-10(6-3-9)14(15)16/h2-7H,1H3/b7-4+
InChIKeySULSSBUNWNDHON-QPJJXVBHSA-N
XLogP2.46
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole (CID 86682822) is 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole is Cc1nnc(/C=C/c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is SULSSBUNWNDHON-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-12-13-11(17-8)7-4-9-2-5-10(6-3-9)14(15)16/h2-7H,1H3/b7-4+.
What are the key properties of 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole?
2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 231.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86682822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).