5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

C₁₂H₈ClFN₂O₃ — CID 5303800

About 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 5303800) has the molecular formula C₁₂H₈ClFN₂O₃ and a molecular weight of 282.66 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
• PubChem CID: 5303800
• Molecular Formula: C₁₂H₈ClFN₂O₃
• Molecular Weight: 282.66 g/mol
• Exact Mass: 282.02
• IUPAC Name: 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
• SMILES: Cc1noc(/C=C/c2c(F)cccc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClFN2O3/c1-7-12(16(17)18)11(19-15-7)6-5-8-9(13)3-2-4-10(8)14/h2-6H,1H3/b6-5+
• InChIKey: XXJALFYXTKNCQR-AATRIKPKSA-N
• XLogP: 3.85
• TPSA: 69.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The IUPAC name of 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 5303800) is 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

What is the SMILES notation for 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The canonical SMILES for 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(/C=C/c2c(F)cccc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?

The InChIKey is XXJALFYXTKNCQR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8ClFN2O3/c1-7-12(16(17)18)11(19-15-7)6-5-8-9(13)3-2-4-10(8)14/h2-6H,1H3/b6-5+.

What are the key properties of 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?

5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 282.66 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 5303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5303800 — identifiers, structure, computed properties (public domain)

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