ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate

C11H8F2N2O5 — CID 134651719

IUPACethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N2O5/c1-2-19-10(16)8-7(20-11(12)13)4-3-6(5-14)9(8)15(17)18/h3-4,11H,2H2,1H3
InChIKeyXNMHYJKCHHDPEG-UHFFFAOYSA-N
MW286.19 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate

ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate (PubChem CID 134651719) has the molecular formula C11H8F2N2O5 and a molecular weight of 286.19 g/mol. Its IUPAC name is ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
PubChem CID134651719
Molecular FormulaC11H8F2N2O5
Molecular Weight286.19 g/mol
Exact Mass286.04
IUPAC Nameethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H8F2N2O5/c1-2-19-10(16)8-7(20-11(12)13)4-3-6(5-14)9(8)15(17)18/h3-4,11H,2H2,1H3
InChIKeyXNMHYJKCHHDPEG-UHFFFAOYSA-N
XLogP2.24
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 52.24
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 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate?
The IUPAC name of ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate (CID 134651719) is ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate?
The canonical SMILES for ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate is CCOC(=O)c1c(OC(F)F)ccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate?
The InChIKey is XNMHYJKCHHDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O5/c1-2-19-10(16)8-7(20-11(12)13)4-3-6(5-14)9(8)15(17)18/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate?
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate has a molecular weight of 286.19 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate is sourced from PubChem (CID 134651719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).