ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate

C12H12INO2 — CID 134633432

IUPACethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(I)c(C#N)cc1C
InChIInChI=1S/C12H12INO2/c1-3-16-12(15)6-9-5-11(13)10(7-14)4-8(9)2/h4-5H,3,6H2,1-2H3
InChIKeyUPUQHBBAKVVPIH-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate

ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate (PubChem CID 134633432) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
PubChem CID134633432
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Nameethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(I)c(C#N)cc1C
InChIInChI=1S/C12H12INO2/c1-3-16-12(15)6-9-5-11(13)10(7-14)4-8(9)2/h4-5H,3,6H2,1-2H3
InChIKeyUPUQHBBAKVVPIH-UHFFFAOYSA-N
XLogP2.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.58
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 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-(2-cyano-5-hydroxy-4-iodophenyl)acetate
CID 134655685
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate (CID 134633432) is ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate is CCOC(=O)Cc1cc(I)c(C#N)cc1C.
What is the InChIKey of ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate?
The InChIKey is UPUQHBBAKVVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-3-16-12(15)6-9-5-11(13)10(7-14)4-8(9)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate?
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate has a molecular weight of 329.14 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate is sourced from PubChem (CID 134633432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).