diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate

C15H14F3NO7 — CID 54118611

IUPACdiethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO7/c1-3-25-13(21)11(14(22)26-4-2)12(20)9-6-5-8(15(16,17)18)7-10(9)19(23)24/h5-7,11H,3-4H2,1-2H3
InChIKeyNMBKZABSLUYRKX-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.54
Rot. Bonds7

About diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate

diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate (PubChem CID 54118611) has the molecular formula C15H14F3NO7 and a molecular weight of 377.27 g/mol. Its IUPAC name is diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
PubChem CID54118611
Molecular FormulaC15H14F3NO7
Molecular Weight377.27 g/mol
Exact Mass377.07
IUPAC Namediethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3NO7/c1-3-25-13(21)11(14(22)26-4-2)12(20)9-6-5-8(15(16,17)18)7-10(9)19(23)24/h5-7,11H,3-4H2,1-2H3
InChIKeyNMBKZABSLUYRKX-UHFFFAOYSA-N
XLogP2.54
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 67600922

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate?
The IUPAC name of diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate (CID 54118611) is diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate?
The canonical SMILES for diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate?
The InChIKey is NMBKZABSLUYRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO7/c1-3-25-13(21)11(14(22)26-4-2)12(20)9-6-5-8(15(16,17)18)7-10(9)19(23)24/h5-7,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate?
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate has a molecular weight of 377.27 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate is sourced from PubChem (CID 54118611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).