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

C12H9ClN2O3 — CID 833841

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C/c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O3/c1-8-12(15(16)17)11(18-14-8)7-4-9-2-5-10(13)6-3-9/h2-7H,1H3/b7-4+
InChIKeyMCFYXKRWSJKGFP-QPJJXVBHSA-N
MW264.67 g/mol
LogP3.72
Rot. Bonds3

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

5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 833841) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID833841
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C=C/c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O3/c1-8-12(15(16)17)11(18-14-8)7-4-9-2-5-10(13)6-3-9/h2-7H,1H3/b7-4+
InChIKeyMCFYXKRWSJKGFP-QPJJXVBHSA-N
XLogP3.72
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 53.72
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-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 833841) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(/C=C/c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is MCFYXKRWSJKGFP-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-8-12(15(16)17)11(18-14-8)7-4-9-2-5-10(13)6-3-9/h2-7H,1H3/b7-4+.
What are the key properties of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 264.67 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 833841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).