5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one

C11H7F3N2O4 — CID 14324454

IUPAC5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7F3N2O4/c1-6-4-10(17)15(20-6)8-3-2-7(11(12,13)14)5-9(8)16(18)19/h2-5H,1H3
InChIKeyFUXBLGBZRTYSTA-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.67
Rot. Bonds2

About 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one

5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one (PubChem CID 14324454) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one
PubChem CID14324454
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7F3N2O4/c1-6-4-10(17)15(20-6)8-3-2-7(11(12,13)14)5-9(8)16(18)19/h2-5H,1H3
InChIKeyFUXBLGBZRTYSTA-UHFFFAOYSA-N
XLogP2.67
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
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

2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 135132741
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
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1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
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CID 142902784
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-amino-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione
CID 134106307
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
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(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one?
The IUPAC name of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one (CID 14324454) is 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one is Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one?
The InChIKey is FUXBLGBZRTYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-6-4-10(17)15(20-6)8-3-2-7(11(12,13)14)5-9(8)16(18)19/h2-5H,1H3.
What are the key properties of 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one?
5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one has a molecular weight of 288.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 14324454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).