ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate

C11H9F3N2O5 — CID 19990428

IUPACethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-3-4-6(11(12,13)14)8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17)
InChIKeyXDCFIRIRMFMCHL-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate

ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 19990428) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID19990428
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Nameethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-3-4-6(11(12,13)14)8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17)
InChIKeyXDCFIRIRMFMCHL-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
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ethyl 2-[2-(trifluoromethyl)anilino]propanoate
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N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 19990428) is ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is XDCFIRIRMFMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-3-4-6(11(12,13)14)8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate?
ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 306.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 19990428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).