ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate

C11H9F3N2O5 — CID 19990445

IUPACethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-6(11(12,13)14)3-4-8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17)
InChIKeyPPDDPKJACSIYPF-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate

ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 19990445) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID19990445
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Nameethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-6(11(12,13)14)3-4-8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17)
InChIKeyPPDDPKJACSIYPF-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

ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990428
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 164983746
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate (CID 19990445) is ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is PPDDPKJACSIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c1-2-21-10(18)9(17)15-7-5-6(11(12,13)14)3-4-8(7)16(19)20/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate?
ethyl 2-[2-nitro-5-(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-5-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 19990445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).