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

C12H8ClFN2O3 — CID 5303800

IUPAC5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C/c2c(F)cccc2Cl)c1[N+](=O)[O-]
InChIInChI=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+
InChIKeyXXJALFYXTKNCQR-AATRIKPKSA-N
MW282.66 g/mol
LogP3.85
Rot. Bonds3

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 Name5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID5303800
Molecular FormulaC12H8ClFN2O3
Molecular Weight282.66 g/mol
Exact Mass282.02
IUPAC Name5-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C/c2c(F)cccc2Cl)c1[N+](=O)[O-]
InChIInChI=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+
InChIKeyXXJALFYXTKNCQR-AATRIKPKSA-N
XLogP3.85
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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).