ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate

C11H8F2N2O5 — CID 134651675

IUPACethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C11H8F2N2O5/c1-2-19-10(16)7-3-6(5-14)4-8(15(17)18)9(7)20-11(12)13/h3-4,11H,2H2,1H3
InChIKeySDYKCAJDKUKFMM-UHFFFAOYSA-N
MW286.19 g/mol
LogP2.24
Rot. Bonds5

About ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate

ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate (PubChem CID 134651675) has the molecular formula C11H8F2N2O5 and a molecular weight of 286.19 g/mol. Its IUPAC name is ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
PubChem CID134651675
Molecular FormulaC11H8F2N2O5
Molecular Weight286.19 g/mol
Exact Mass286.04
IUPAC Nameethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C11H8F2N2O5/c1-2-19-10(16)7-3-6(5-14)4-8(15(17)18)9(7)20-11(12)13/h3-4,11H,2H2,1H3
InChIKeySDYKCAJDKUKFMM-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 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017170

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate?
The IUPAC name of ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate (CID 134651675) is ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate.
What is the SMILES notation for ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate?
The canonical SMILES for ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate is CCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate?
The InChIKey is SDYKCAJDKUKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O5/c1-2-19-10(16)7-3-6(5-14)4-8(15(17)18)9(7)20-11(12)13/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate?
ethyl 5-cyano-2-(difluoromethoxy)-3-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 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate is sourced from PubChem (CID 134651675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).