3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole

C13H9F3N2O3 — CID 132526893

IUPAC3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole
SMILESCc1noc(/C=C(/c2ccccc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N2O3/c1-8-12(18(19)20)11(21-17-8)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyXUDUSYKDVVTHTK-YFHOEESVSA-N
MW298.22 g/mol
LogP3.99
Rot. Bonds3

About 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole

3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole (PubChem CID 132526893) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole
PubChem CID132526893
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole
SMILESCc1noc(/C=C(/c2ccccc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N2O3/c1-8-12(18(19)20)11(21-17-8)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyXUDUSYKDVVTHTK-YFHOEESVSA-N
XLogP3.99
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.99
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 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole (CID 132526893) is 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole is Cc1noc(/C=C(/c2ccccc2)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole?
The InChIKey is XUDUSYKDVVTHTK-YFHOEESVSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-8-12(18(19)20)11(21-17-8)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3/b10-7-.
What are the key properties of 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole?
3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole has a molecular weight of 298.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-[(Z)-3,3,3-trifluoro-2-phenylprop-1-enyl]-1,2-oxazole is sourced from PubChem (CID 132526893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).