tert-butyl 3-cyano-2-iodobenzoate

C12H12INO2 — CID 141156234

IUPACtert-butyl 3-cyano-2-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(C#N)c1I
InChIInChI=1S/C12H12INO2/c1-12(2,3)16-11(15)9-6-4-5-8(7-14)10(9)13/h4-6H,1-3H3
InChIKeyFMFAAJOAEKUZTK-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 3-cyano-2-iodobenzoate

tert-butyl 3-cyano-2-iodobenzoate (PubChem CID 141156234) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-iodobenzoate
PubChem CID141156234
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Nametert-butyl 3-cyano-2-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(C#N)c1I
InChIInChI=1S/C12H12INO2/c1-12(2,3)16-11(15)9-6-4-5-8(7-14)10(9)13/h4-6H,1-3H3
InChIKeyFMFAAJOAEKUZTK-UHFFFAOYSA-N
XLogP3.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-iodobenzoate?
The IUPAC name of tert-butyl 3-cyano-2-iodobenzoate (CID 141156234) is tert-butyl 3-cyano-2-iodobenzoate.
What is the SMILES notation for tert-butyl 3-cyano-2-iodobenzoate?
The canonical SMILES for tert-butyl 3-cyano-2-iodobenzoate is CC(C)(C)OC(=O)c1cccc(C#N)c1I.
What is the InChIKey of tert-butyl 3-cyano-2-iodobenzoate?
The InChIKey is FMFAAJOAEKUZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c1-12(2,3)16-11(15)9-6-4-5-8(7-14)10(9)13/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-cyano-2-iodobenzoate?
tert-butyl 3-cyano-2-iodobenzoate has a molecular weight of 329.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-iodobenzoate is sourced from PubChem (CID 141156234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).