ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate

C12H9F3N2O4 — CID 134653466

IUPACethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-2-21-10(18)5-8-9(17(19)20)4-3-7(6-16)11(8)12(13,14)15/h3-4H,2,5H2,1H3
InChIKeyBDPUNFAIPDLBBN-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134653466) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
PubChem CID134653466
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Nameethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-2-21-10(18)5-8-9(17(19)20)4-3-7(6-16)11(8)12(13,14)15/h3-4H,2,5H2,1H3
InChIKeyBDPUNFAIPDLBBN-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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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Related Compounds

ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate (CID 134653466) is ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1c([N+](=O)[O-])ccc(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is BDPUNFAIPDLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-2-21-10(18)5-8-9(17(19)20)4-3-7(6-16)11(8)12(13,14)15/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 302.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134653466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).