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

C21H14N4O — CID 168665528

IUPAC4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C#N)c2)c(/N=N\c2ccccc2)c1
InChIInChI=1S/C21H14N4O/c1-15-7-10-21(20(11-15)25-24-18-5-3-2-4-6-18)26-19-9-8-16(13-22)17(12-19)14-23/h2-12H,1H3/b25-24-
InChIKeyXAVZVRFMTRWGLP-IZHYLOQSSA-N
MW338.37 g/mol
LogP5.95
Rot. Bonds4

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

4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 168665528) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID168665528
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C#N)c2)c(/N=N\c2ccccc2)c1
InChIInChI=1S/C21H14N4O/c1-15-7-10-21(20(11-15)25-24-18-5-3-2-4-6-18)26-19-9-8-16(13-22)17(12-19)14-23/h2-12H,1H3/b25-24-
InChIKeyXAVZVRFMTRWGLP-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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Related Compounds

tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
CID 59757248
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-methyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol
CID 3519903
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
2-(3-ethoxyphenoxy)-5-methylbenzonitrile
CID 107928195
2-methyl-5-phenoxybenzonitrile
CID 156815306

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile (CID 168665528) is 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile is Cc1ccc(Oc2ccc(C#N)c(C#N)c2)c(/N=N\c2ccccc2)c1.
What is the InChIKey of 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is XAVZVRFMTRWGLP-IZHYLOQSSA-N. The full InChI is InChI=1S/C21H14N4O/c1-15-7-10-21(20(11-15)25-24-18-5-3-2-4-6-18)26-19-9-8-16(13-22)17(12-19)14-23/h2-12H,1H3/b25-24-.
What are the key properties of 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile?
4-(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 4-(4-methyl-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168665528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).