5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C12H8F3N3O4 — CID 20864725

IUPAC5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O4/c1-6-10(18(20)21)9(17-22-6)11(19)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,16,19)
InChIKeyTUEFTNLUYGCRCH-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 20864725) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID20864725
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Name5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O4/c1-6-10(18(20)21)9(17-22-6)11(19)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,16,19)
InChIKeyTUEFTNLUYGCRCH-UHFFFAOYSA-N
XLogP3.16
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-Isoxazolecarboxamide, 5-methyl-N-(2-(trifluoromethyl)phenyl)-
CID 3073007
N-(4-ethylphenyl)-5-propyl-3-isoxazolecarboxamide
CID 17253304
3-Isoxazolecarboxamide, 5-methyl-N-(2-(phenylmethyl)phenyl)-
CID 1246614
3-Isoxazolecarboxamide, 5-methyl-N-(2,4,6-trimethylphenyl)-
CID 3076176
N-(2-hydroxy-5-methylphenyl)-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16194498
N-(4-acetylphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864723
5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864724
5-methyl-N-(4-methylphenyl)-3-isoxazolecarboxamide
CID 3236095
D-2624
CID 3076169
3-Isoxazolecarboxamide, 5-methyl-N-(2-methyl-6-(1-methylethyl)phenyl)-
CID 3076179
N-(2,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]isoxazole-3-carboxamide
CID 3236796
N-(4-ethylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 3238202

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 20864725) is 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is TUEFTNLUYGCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-6-10(18(20)21)9(17-22-6)11(19)16-8-5-3-2-4-7(8)12(13,14)15/h2-5H,1H3,(H,16,19).
What are the key properties of 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 315.21 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).