ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

C12H9F3N2O4 — CID 2774348

IUPACethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
InChIKeyXZCXOZHXSNSXCU-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 2774348) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID2774348
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Nameethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
InChIKeyXZCXOZHXSNSXCU-UHFFFAOYSA-N
XLogP2.78
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate (CID 2774348) is ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is XZCXOZHXSNSXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 302.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2774348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).