ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate

C11H7F3N2O4 — CID 134641442

IUPACethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O4/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)11(12,13)14/h3-4H,2H2,1H3
InChIKeyJQMTXCRQMOSAFW-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.66
Rot. Bonds3

About ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate

ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate (PubChem CID 134641442) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate
PubChem CID134641442
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Nameethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O4/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)11(12,13)14/h3-4H,2H2,1H3
InChIKeyJQMTXCRQMOSAFW-UHFFFAOYSA-N
XLogP2.66
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.66
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'}

Analyze ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate (CID 134641442) is ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate?
The InChIKey is JQMTXCRQMOSAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)11(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate?
ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate has a molecular weight of 288.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-nitro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134641442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).