4-tert-butyl-3-iodobenzonitrile

C11H12IN — CID 58989887

IUPAC4-tert-butyl-3-iodobenzonitrile
SMILESCC(C)(C)c1ccc(C#N)cc1I
InChIInChI=1S/C11H12IN/c1-11(2,3)9-5-4-8(7-13)6-10(9)12/h4-6H,1-3H3
InChIKeyDVUKXQGAKWIFOK-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.46
Rot. Bonds

About 4-tert-butyl-3-iodobenzonitrile

4-tert-butyl-3-iodobenzonitrile (PubChem CID 58989887) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-tert-butyl-3-iodobenzonitrile.

Molecular Properties

Compound Name4-tert-butyl-3-iodobenzonitrile
PubChem CID58989887
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Name4-tert-butyl-3-iodobenzonitrile
SMILESCC(C)(C)c1ccc(C#N)cc1I
InChIInChI=1S/C11H12IN/c1-11(2,3)9-5-4-8(7-13)6-10(9)12/h4-6H,1-3H3
InChIKeyDVUKXQGAKWIFOK-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-iodobenzonitrile?
The IUPAC name of 4-tert-butyl-3-iodobenzonitrile (CID 58989887) is 4-tert-butyl-3-iodobenzonitrile.
What is the SMILES notation for 4-tert-butyl-3-iodobenzonitrile?
The canonical SMILES for 4-tert-butyl-3-iodobenzonitrile is CC(C)(C)c1ccc(C#N)cc1I.
What is the InChIKey of 4-tert-butyl-3-iodobenzonitrile?
The InChIKey is DVUKXQGAKWIFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN/c1-11(2,3)9-5-4-8(7-13)6-10(9)12/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-3-iodobenzonitrile?
4-tert-butyl-3-iodobenzonitrile has a molecular weight of 285.13 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-iodobenzonitrile is sourced from PubChem (CID 58989887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).