3-tert-butylperoxy-4-iodobenzonitrile;ethane

C13H18INO2 — CID 174913972

IUPAC3-tert-butylperoxy-4-iodobenzonitrile;ethane
SMILESCC.CC(C)(C)OOc1cc(C#N)ccc1I
InChIInChI=1S/C11H12INO2.C2H6/c1-11(2,3)15-14-10-6-8(7-13)4-5-9(10)12;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLFDWNSHQBVQUTI-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.30
Rot. Bonds2

About 3-tert-butylperoxy-4-iodobenzonitrile;ethane

3-tert-butylperoxy-4-iodobenzonitrile;ethane (PubChem CID 174913972) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-tert-butylperoxy-4-iodobenzonitrile;ethane.

Molecular Properties

Compound Name3-tert-butylperoxy-4-iodobenzonitrile;ethane
PubChem CID174913972
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name3-tert-butylperoxy-4-iodobenzonitrile;ethane
SMILESCC.CC(C)(C)OOc1cc(C#N)ccc1I
InChIInChI=1S/C11H12INO2.C2H6/c1-11(2,3)15-14-10-6-8(7-13)4-5-9(10)12;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLFDWNSHQBVQUTI-UHFFFAOYSA-N
XLogP4.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-iodobenzonitrile
CID 58989887
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
CID 167726448
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(2-iodophenoxy)-3-methylbenzonitrile
CID 55219826
3-bromo-4-iodobenzonitrile
CID 26598355
3-fluoro-4-iodobenzonitrile
CID 24721521
3-iodo-4-(4-methoxyphenoxy)benzonitrile
CID 134929807
3-[tert-butyl(dimethyl)silyl]oxy-4-fluorobenzonitrile
CID 167718613
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
3-aminooxy-4-methylbenzonitrile
CID 130500377

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-4-iodobenzonitrile;ethane?
The IUPAC name of 3-tert-butylperoxy-4-iodobenzonitrile;ethane (CID 174913972) is 3-tert-butylperoxy-4-iodobenzonitrile;ethane.
What is the SMILES notation for 3-tert-butylperoxy-4-iodobenzonitrile;ethane?
The canonical SMILES for 3-tert-butylperoxy-4-iodobenzonitrile;ethane is CC.CC(C)(C)OOc1cc(C#N)ccc1I.
What is the InChIKey of 3-tert-butylperoxy-4-iodobenzonitrile;ethane?
The InChIKey is LFDWNSHQBVQUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2.C2H6/c1-11(2,3)15-14-10-6-8(7-13)4-5-9(10)12;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 3-tert-butylperoxy-4-iodobenzonitrile;ethane?
3-tert-butylperoxy-4-iodobenzonitrile;ethane has a molecular weight of 347.20 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-4-iodobenzonitrile;ethane is sourced from PubChem (CID 174913972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).