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

C11H7F3N2O4 — CID 165351714

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

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

ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate (PubChem CID 165351714) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
PubChem CID165351714
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Nameethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O4/c1-2-20-10(17)6-3-4-8(16(18)19)7(5-15)9(6)11(12,13)14/h3-4H,2H2,1H3
InChIKeyVJYHZAGRFPNYKC-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'}

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Related Compounds

ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate (CID 165351714) is ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is VJYHZAGRFPNYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-2-20-10(17)6-3-4-8(16(18)19)7(5-15)9(6)11(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate?
ethyl 3-cyano-4-nitro-2-(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 3-cyano-4-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 165351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).