3-(4-ethoxybutyl)-4-iodobenzonitrile

C13H16INO — CID 118978578

IUPAC3-(4-ethoxybutyl)-4-iodobenzonitrile
SMILESCCOCCCCc1cc(C#N)ccc1I
InChIInChI=1S/C13H16INO/c1-2-16-8-4-3-5-12-9-11(10-15)6-7-13(12)14/h6-7,9H,2-5,8H2,1H3
InChIKeyZVALHWUJFUJRIW-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.52
Rot. Bonds6

About 3-(4-ethoxybutyl)-4-iodobenzonitrile

3-(4-ethoxybutyl)-4-iodobenzonitrile (PubChem CID 118978578) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-(4-ethoxybutyl)-4-iodobenzonitrile.

Molecular Properties

Compound Name3-(4-ethoxybutyl)-4-iodobenzonitrile
PubChem CID118978578
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name3-(4-ethoxybutyl)-4-iodobenzonitrile
SMILESCCOCCCCc1cc(C#N)ccc1I
InChIInChI=1S/C13H16INO/c1-2-16-8-4-3-5-12-9-11(10-15)6-7-13(12)14/h6-7,9H,2-5,8H2,1H3
InChIKeyZVALHWUJFUJRIW-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxybutyl)-4-iodobenzonitrile?
The IUPAC name of 3-(4-ethoxybutyl)-4-iodobenzonitrile (CID 118978578) is 3-(4-ethoxybutyl)-4-iodobenzonitrile.
What is the SMILES notation for 3-(4-ethoxybutyl)-4-iodobenzonitrile?
The canonical SMILES for 3-(4-ethoxybutyl)-4-iodobenzonitrile is CCOCCCCc1cc(C#N)ccc1I.
What is the InChIKey of 3-(4-ethoxybutyl)-4-iodobenzonitrile?
The InChIKey is ZVALHWUJFUJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-2-16-8-4-3-5-12-9-11(10-15)6-7-13(12)14/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-(4-ethoxybutyl)-4-iodobenzonitrile?
3-(4-ethoxybutyl)-4-iodobenzonitrile has a molecular weight of 329.18 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxybutyl)-4-iodobenzonitrile is sourced from PubChem (CID 118978578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).