ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate

C11H8FIN2O5 — CID 79357134

IUPACethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FIN2O5/c1-2-19-11(16)10(12)20-9-7(13)3-6(5-14)4-8(9)15(17)18/h3-4,10H,2H2,1H3
InChIKeyYTLHQZVBIGHDSR-UHFFFAOYSA-N
MW394.10 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate

ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate (PubChem CID 79357134) has the molecular formula C11H8FIN2O5 and a molecular weight of 394.10 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
PubChem CID79357134
Molecular FormulaC11H8FIN2O5
Molecular Weight394.10 g/mol
Exact Mass393.95
IUPAC Nameethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FIN2O5/c1-2-19-11(16)10(12)20-9-7(13)3-6(5-14)4-8(9)15(17)18/h3-4,10H,2H2,1H3
InChIKeyYTLHQZVBIGHDSR-UHFFFAOYSA-N
XLogP2.31
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
CID 66334744
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate (CID 79357134) is ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate is CCOC(=O)C(F)Oc1c(I)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate?
The InChIKey is YTLHQZVBIGHDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2O5/c1-2-19-11(16)10(12)20-9-7(13)3-6(5-14)4-8(9)15(17)18/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate?
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate has a molecular weight of 394.10 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate is sourced from PubChem (CID 79357134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).