ethyl 3-(2-cyanoethyl)-2-iodobenzoate

C12H12INO2 — CID 134643825

IUPACethyl 3-(2-cyanoethyl)-2-iodobenzoate
SMILESCCOC(=O)c1cccc(CCC#N)c1I
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)10-7-3-5-9(11(10)13)6-4-8-14/h3,5,7H,2,4,6H2,1H3
InChIKeyBEIPUGMMUUCVIR-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.92
Rot. Bonds4

About ethyl 3-(2-cyanoethyl)-2-iodobenzoate

ethyl 3-(2-cyanoethyl)-2-iodobenzoate (PubChem CID 134643825) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethyl)-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethyl)-2-iodobenzoate
PubChem CID134643825
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Nameethyl 3-(2-cyanoethyl)-2-iodobenzoate
SMILESCCOC(=O)c1cccc(CCC#N)c1I
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)10-7-3-5-9(11(10)13)6-4-8-14/h3,5,7H,2,4,6H2,1H3
InChIKeyBEIPUGMMUUCVIR-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.92
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 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
CID 134642501
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethyl)-2-iodobenzoate?
The IUPAC name of ethyl 3-(2-cyanoethyl)-2-iodobenzoate (CID 134643825) is ethyl 3-(2-cyanoethyl)-2-iodobenzoate.
What is the SMILES notation for ethyl 3-(2-cyanoethyl)-2-iodobenzoate?
The canonical SMILES for ethyl 3-(2-cyanoethyl)-2-iodobenzoate is CCOC(=O)c1cccc(CCC#N)c1I.
What is the InChIKey of ethyl 3-(2-cyanoethyl)-2-iodobenzoate?
The InChIKey is BEIPUGMMUUCVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-2-16-12(15)10-7-3-5-9(11(10)13)6-4-8-14/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(2-cyanoethyl)-2-iodobenzoate?
ethyl 3-(2-cyanoethyl)-2-iodobenzoate has a molecular weight of 329.14 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoethyl)-2-iodobenzoate is sourced from PubChem (CID 134643825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).