2-(4-tert-butyl-3-iodophenoxy)acetonitrile

C12H14INO — CID 146376692

IUPAC2-(4-tert-butyl-3-iodophenoxy)acetonitrile
SMILESCC(C)(C)c1ccc(OCC#N)cc1I
InChIInChI=1S/C12H14INO/c1-12(2,3)10-5-4-9(8-11(10)13)15-7-6-14/h4-5,8H,7H2,1-3H3
InChIKeyZNYJCJCXBYIHKS-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.49
Rot. Bonds2

About 2-(4-tert-butyl-3-iodophenoxy)acetonitrile

2-(4-tert-butyl-3-iodophenoxy)acetonitrile (PubChem CID 146376692) has the molecular formula C12H14INO and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-iodophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-3-iodophenoxy)acetonitrile
PubChem CID146376692
Molecular FormulaC12H14INO
Molecular Weight315.15 g/mol
Exact Mass315.01
IUPAC Name2-(4-tert-butyl-3-iodophenoxy)acetonitrile
SMILESCC(C)(C)c1ccc(OCC#N)cc1I
InChIInChI=1S/C12H14INO/c1-12(2,3)10-5-4-9(8-11(10)13)15-7-6-14/h4-5,8H,7H2,1-3H3
InChIKeyZNYJCJCXBYIHKS-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-iodobenzonitrile
CID 58989887
1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
CID 153497143
2-tert-butyl-5-(methoxymethoxy)benzonitrile
CID 146376695
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetonitrile
CID 23850252
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
CID 22241375
2-(4-bromo-3-chlorophenoxy)acetonitrile
CID 130608314
2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile
CID 13414638
2-[[3-(2-amino-2-methylpropyl)-1H-indol-5-yl]oxy]acetonitrile
CID 20806577
2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
CID 81413860

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-iodophenoxy)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-3-iodophenoxy)acetonitrile (CID 146376692) is 2-(4-tert-butyl-3-iodophenoxy)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-3-iodophenoxy)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-3-iodophenoxy)acetonitrile is CC(C)(C)c1ccc(OCC#N)cc1I.
What is the InChIKey of 2-(4-tert-butyl-3-iodophenoxy)acetonitrile?
The InChIKey is ZNYJCJCXBYIHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO/c1-12(2,3)10-5-4-9(8-11(10)13)15-7-6-14/h4-5,8H,7H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-3-iodophenoxy)acetonitrile?
2-(4-tert-butyl-3-iodophenoxy)acetonitrile has a molecular weight of 315.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-iodophenoxy)acetonitrile is sourced from PubChem (CID 146376692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).