ethyl 2-(2-cyanoethyl)-5-iodobenzoate

C12H12INO2 — CID 134642684

IUPACethyl 2-(2-cyanoethyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1CCC#N
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)11-8-10(13)6-5-9(11)4-3-7-14/h5-6,8H,2-4H2,1H3
InChIKeyIVTYDQONPMGOJI-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.92
Rot. Bonds4

About ethyl 2-(2-cyanoethyl)-5-iodobenzoate

ethyl 2-(2-cyanoethyl)-5-iodobenzoate (PubChem CID 134642684) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-5-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-5-iodobenzoate
PubChem CID134642684
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Nameethyl 2-(2-cyanoethyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1CCC#N
InChIInChI=1S/C12H12INO2/c1-2-16-12(15)11-8-10(13)6-5-9(11)4-3-7-14/h5-6,8H,2-4H2,1H3
InChIKeyIVTYDQONPMGOJI-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 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-5-iodobenzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-5-iodobenzoate (CID 134642684) is ethyl 2-(2-cyanoethyl)-5-iodobenzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-5-iodobenzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-5-iodobenzoate is CCOC(=O)c1cc(I)ccc1CCC#N.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-5-iodobenzoate?
The InChIKey is IVTYDQONPMGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-2-16-12(15)11-8-10(13)6-5-9(11)4-3-7-14/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-5-iodobenzoate?
ethyl 2-(2-cyanoethyl)-5-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 2-(2-cyanoethyl)-5-iodobenzoate is sourced from PubChem (CID 134642684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).