ethyl 6-cyano-2,3-diiodobenzoate

C10H7I2NO2 — CID 134644151

IUPACethyl 6-cyano-2,3-diiodobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(I)c1I
InChIInChI=1S/C10H7I2NO2/c1-2-15-10(14)8-6(5-13)3-4-7(11)9(8)12/h3-4H,2H2,1H3
InChIKeyCPTRFXLBWLFMPZ-UHFFFAOYSA-N
MW426.98 g/mol
LogP2.94
Rot. Bonds2

About ethyl 6-cyano-2,3-diiodobenzoate

ethyl 6-cyano-2,3-diiodobenzoate (PubChem CID 134644151) has the molecular formula C10H7I2NO2 and a molecular weight of 426.98 g/mol. Its IUPAC name is ethyl 6-cyano-2,3-diiodobenzoate.

Molecular Properties

Compound Nameethyl 6-cyano-2,3-diiodobenzoate
PubChem CID134644151
Molecular FormulaC10H7I2NO2
Molecular Weight426.98 g/mol
Exact Mass426.86
IUPAC Nameethyl 6-cyano-2,3-diiodobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(I)c1I
InChIInChI=1S/C10H7I2NO2/c1-2-15-10(14)8-6(5-13)3-4-7(11)9(8)12/h3-4H,2H2,1H3
InChIKeyCPTRFXLBWLFMPZ-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2,3-diiodobenzoate?
The IUPAC name of ethyl 6-cyano-2,3-diiodobenzoate (CID 134644151) is ethyl 6-cyano-2,3-diiodobenzoate.
What is the SMILES notation for ethyl 6-cyano-2,3-diiodobenzoate?
The canonical SMILES for ethyl 6-cyano-2,3-diiodobenzoate is CCOC(=O)c1c(C#N)ccc(I)c1I.
What is the InChIKey of ethyl 6-cyano-2,3-diiodobenzoate?
The InChIKey is CPTRFXLBWLFMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7I2NO2/c1-2-15-10(14)8-6(5-13)3-4-7(11)9(8)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-cyano-2,3-diiodobenzoate?
ethyl 6-cyano-2,3-diiodobenzoate has a molecular weight of 426.98 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2,3-diiodobenzoate is sourced from PubChem (CID 134644151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).