ethyl 3-cyano-4,5-diiodobenzoate

C10H7I2NO2 — CID 134643667

IUPACethyl 3-cyano-4,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(I)c(C#N)c1
InChIInChI=1S/C10H7I2NO2/c1-2-15-10(14)6-3-7(5-13)9(12)8(11)4-6/h3-4H,2H2,1H3
InChIKeyPWSKJWZYCCWCEP-UHFFFAOYSA-N
MW426.98 g/mol
LogP2.94
Rot. Bonds2

About ethyl 3-cyano-4,5-diiodobenzoate

ethyl 3-cyano-4,5-diiodobenzoate (PubChem CID 134643667) has the molecular formula C10H7I2NO2 and a molecular weight of 426.98 g/mol. Its IUPAC name is ethyl 3-cyano-4,5-diiodobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4,5-diiodobenzoate
PubChem CID134643667
Molecular FormulaC10H7I2NO2
Molecular Weight426.98 g/mol
Exact Mass426.86
IUPAC Nameethyl 3-cyano-4,5-diiodobenzoate
SMILESCCOC(=O)c1cc(I)c(I)c(C#N)c1
InChIInChI=1S/C10H7I2NO2/c1-2-15-10(14)6-3-7(5-13)9(12)8(11)4-6/h3-4H,2H2,1H3
InChIKeyPWSKJWZYCCWCEP-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-2,3-diiodobenzoate
CID 134644151
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 3-cyano-4-ethyl-5-formylbenzoate
CID 134614659
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
CID 174746233
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4,5-diiodobenzoate?
The IUPAC name of ethyl 3-cyano-4,5-diiodobenzoate (CID 134643667) is ethyl 3-cyano-4,5-diiodobenzoate.
What is the SMILES notation for ethyl 3-cyano-4,5-diiodobenzoate?
The canonical SMILES for ethyl 3-cyano-4,5-diiodobenzoate is CCOC(=O)c1cc(I)c(I)c(C#N)c1.
What is the InChIKey of ethyl 3-cyano-4,5-diiodobenzoate?
The InChIKey is PWSKJWZYCCWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7I2NO2/c1-2-15-10(14)6-3-7(5-13)9(12)8(11)4-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-cyano-4,5-diiodobenzoate?
ethyl 3-cyano-4,5-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 3-cyano-4,5-diiodobenzoate is sourced from PubChem (CID 134643667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).