ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate

C11H10INO3 — CID 134655360

IUPACethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
SMILESCCOC(=O)Cc1ccc(I)c(O)c1C#N
InChIInChI=1S/C11H10INO3/c1-2-16-10(14)5-7-3-4-9(12)11(15)8(7)6-13/h3-4,15H,2,5H2,1H3
InChIKeyVKQHLAPWEVRPJP-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate

ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate (PubChem CID 134655360) has the molecular formula C11H10INO3 and a molecular weight of 331.11 g/mol. Its IUPAC name is ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
PubChem CID134655360
Molecular FormulaC11H10INO3
Molecular Weight331.11 g/mol
Exact Mass330.97
IUPAC Nameethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
SMILESCCOC(=O)Cc1ccc(I)c(O)c1C#N
InChIInChI=1S/C11H10INO3/c1-2-16-10(14)5-7-3-4-9(12)11(15)8(7)6-13/h3-4,15H,2,5H2,1H3
InChIKeyVKQHLAPWEVRPJP-UHFFFAOYSA-N
XLogP1.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate (CID 134655360) is ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate is CCOC(=O)Cc1ccc(I)c(O)c1C#N.
What is the InChIKey of ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate?
The InChIKey is VKQHLAPWEVRPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO3/c1-2-16-10(14)5-7-3-4-9(12)11(15)8(7)6-13/h3-4,15H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate?
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate has a molecular weight of 331.11 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate is sourced from PubChem (CID 134655360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).