4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile

C18H16N2O — CID 853552

IUPAC4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C18H16N2O/c1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h4-10H,1-3H3
InChIKeyJWUUXSUVPLUBCG-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.52
Rot. Bonds2

About 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile

4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 853552) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID853552
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C18H16N2O/c1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h4-10H,1-3H3
InChIKeyJWUUXSUVPLUBCG-UHFFFAOYSA-N
XLogP4.52
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile (CID 853552) is 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is JWUUXSUVPLUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h4-10H,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile?
4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 276.34 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 853552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).