3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile

C21H14N4O — CID 168665524

IUPAC3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cccc(C#N)c2C#N)c(/N=N\c2ccccc2)c1
InChIInChI=1S/C21H14N4O/c1-15-10-11-21(19(12-15)25-24-17-7-3-2-4-8-17)26-20-9-5-6-16(13-22)18(20)14-23/h2-12H,1H3/b25-24-
InChIKeyZXDXAKQLUGPDTJ-IZHYLOQSSA-N
MW338.37 g/mol
LogP5.95
Rot. Bonds4

About 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile

3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 168665524) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID168665524
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cccc(C#N)c2C#N)c(/N=N\c2ccccc2)c1
InChIInChI=1S/C21H14N4O/c1-15-10-11-21(19(12-15)25-24-17-7-3-2-4-8-17)26-20-9-5-6-16(13-22)18(20)14-23/h2-12H,1H3/b25-24-
InChIKeyZXDXAKQLUGPDTJ-IZHYLOQSSA-N
XLogP5.95
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile (CID 168665524) is 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile is Cc1ccc(Oc2cccc(C#N)c2C#N)c(/N=N\c2ccccc2)c1.
What is the InChIKey of 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZXDXAKQLUGPDTJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C21H14N4O/c1-15-10-11-21(19(12-15)25-24-17-7-3-2-4-8-17)26-20-9-5-6-16(13-22)18(20)14-23/h2-12H,1H3/b25-24-.
What are the key properties of 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 338.37 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168665524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).