2-(2-tert-butylphenoxy)-6-chlorobenzonitrile

C17H16ClNO — CID 63510707

IUPAC2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
SMILESCC(C)(C)c1ccccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C17H16ClNO/c1-17(2,3)13-7-4-5-9-16(13)20-15-10-6-8-14(18)12(15)11-19/h4-10H,1-3H3
InChIKeyZTQTXMVJBNVQTF-UHFFFAOYSA-N
MW285.77 g/mol
LogP5.30
Rot. Bonds2

About 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile

2-(2-tert-butylphenoxy)-6-chlorobenzonitrile (PubChem CID 63510707) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
PubChem CID63510707
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
SMILESCC(C)(C)c1ccccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C17H16ClNO/c1-17(2,3)13-7-4-5-9-16(13)20-15-10-6-8-14(18)12(15)11-19/h4-10H,1-3H3
InChIKeyZTQTXMVJBNVQTF-UHFFFAOYSA-N
XLogP5.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.77
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile?
The IUPAC name of 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile (CID 63510707) is 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile?
The canonical SMILES for 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile is CC(C)(C)c1ccccc1Oc1cccc(Cl)c1C#N.
What is the InChIKey of 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile?
The InChIKey is ZTQTXMVJBNVQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-17(2,3)13-7-4-5-9-16(13)20-15-10-6-8-14(18)12(15)11-19/h4-10H,1-3H3.
What are the key properties of 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile?
2-(2-tert-butylphenoxy)-6-chlorobenzonitrile has a molecular weight of 285.77 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-6-chlorobenzonitrile is sourced from PubChem (CID 63510707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).