ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate

C11H7F3N2O5 — CID 134643287

IUPACethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O5/c1-2-20-10(17)9-6(5-15)8(21-11(12,13)14)4-3-7(9)16(18)19/h3-4H,2H2,1H3
InChIKeyACKCEYKGFNXDGW-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate

ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate (PubChem CID 134643287) has the molecular formula C11H7F3N2O5 and a molecular weight of 304.18 g/mol. Its IUPAC name is ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
PubChem CID134643287
Molecular FormulaC11H7F3N2O5
Molecular Weight304.18 g/mol
Exact Mass304.03
IUPAC Nameethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O5/c1-2-20-10(17)9-6(5-15)8(21-11(12,13)14)4-3-7(9)16(18)19/h3-4H,2H2,1H3
InChIKeyACKCEYKGFNXDGW-UHFFFAOYSA-N
XLogP2.54
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate (CID 134643287) is ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate is CCOC(=O)c1c([N+](=O)[O-])ccc(OC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate?
The InChIKey is ACKCEYKGFNXDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O5/c1-2-20-10(17)9-6(5-15)8(21-11(12,13)14)4-3-7(9)16(18)19/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate?
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate has a molecular weight of 304.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).