(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C13H11F3N2O3 — CID 57331022

IUPAC(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC1=NO[C@](/C=C/c2ccccc2)(C(F)(F)F)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O3/c1-9-11(18(19)20)12(21-17-9,13(14,15)16)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-,12-/m0/s1
InChIKeyILVWKMWEVWTQBN-BRQSLIGTSA-N
MW300.24 g/mol
LogP3.05
Rot. Bonds3

About (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 57331022) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID57331022
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC1=NO[C@](/C=C/c2ccccc2)(C(F)(F)F)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O3/c1-9-11(18(19)20)12(21-17-9,13(14,15)16)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-,12-/m0/s1
InChIKeyILVWKMWEVWTQBN-BRQSLIGTSA-N
XLogP3.05
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.05
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 (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 57331022) is (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CC1=NO[C@](/C=C/c2ccccc2)(C(F)(F)F)[C@H]1[N+](=O)[O-].
What is the InChIKey of (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is ILVWKMWEVWTQBN-BRQSLIGTSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-9-11(18(19)20)12(21-17-9,13(14,15)16)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3/b8-7+/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 300.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 57331022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).