4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile

C20H11BrN4O — CID 168477492

IUPAC4-(4-bromo-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESC1=CC=C(C=C1)N=NC2=C(C=CC(=C2)Br)OC3=CC(=C(C=C3)C#N)C#N
InChIInChI=1S/C20H11BrN4O/c21-16-7-9-20(19(11-16)25-24-17-4-2-1-3-5-17)26-18-8-6-14(12-22)15(10-18)13-23/h1-11H
InChIKeyIMCJPHOIUNHJOU-UHFFFAOYSA-N
MW403.20 g/mol
LogP5.40
Rot. Bonds4

About 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile

4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile (PubChem CID 168477492) has the molecular formula C20H11BrN4O and a molecular weight of 403.20 g/mol. Its IUPAC name is 4-(4-bromo-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile
PubChem CID168477492
Molecular FormulaC20H11BrN4O
Molecular Weight403.20 g/mol
Exact Mass402.01
IUPAC Name4-(4-bromo-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile
SMILESC1=CC=C(C=C1)N=NC2=C(C=CC(=C2)Br)OC3=CC(=C(C=C3)C#N)C#N
InChIInChI=1S/C20H11BrN4O/c21-16-7-9-20(19(11-16)25-24-17-4-2-1-3-5-17)26-18-8-6-14(12-22)15(10-18)13-23/h1-11H
InChIKeyIMCJPHOIUNHJOU-UHFFFAOYSA-N
XLogP5.40
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity585

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.20
LogP ≤ 55.40
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'}

Analyze 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-Amino-4-bromo-2,3-difluorophenoxy)-2-fluorobenzonitrile
CID 172301290
Phenylazophenoxyphthalonitrile
CID 129769637
(4-Bromophenyl)-(2-prop-2-enoxynaphthalen-1-yl)diazene
CID 135027475
5-bromo-2-[(E)-3-phenylprop-2-enoxy]benzenediazonium
CID 154709949
4-(4-Bromo-2-phenyldiazenyl)phenoxyphthalonitrile
CID 168477493
3-(4-Methylphenyldiazenylphenoxy)phthalonitrile
CID 168665524
4-(4-Methylphenyldiazenylphenoxy)phthalonitrile
CID 168665528
4-(2-Amino-4-bromophenoxy)-3-fluorobenzonitrile
CID 65430175
4-(2-Amino-4-bromophenoxy)-2-(trifluoromethyl)benzonitrile
CID 65430362
4-(2-Amino-4-bromo-5-fluorophenoxy)benzonitrile
CID 66109783
5-Bromo-4-fluoro-2-naphthalen-2-yloxyaniline
CID 66110371
5-Bromo-4-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)aniline
CID 66110972

Frequently Asked Questions

What is the IUPAC name of 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile?
The IUPAC name of 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile (CID 168477492) is 4-(4-bromo-2-phenyldiazenylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile?
The canonical SMILES for 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile is C1=CC=C(C=C1)N=NC2=C(C=CC(=C2)Br)OC3=CC(=C(C=C3)C#N)C#N.
What is the InChIKey of 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile?
The InChIKey is IMCJPHOIUNHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN4O/c21-16-7-9-20(19(11-16)25-24-17-4-2-1-3-5-17)26-18-8-6-14(12-22)15(10-18)13-23/h1-11H.
What are the key properties of 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile?
4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile has a molecular weight of 403.20 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-Bromo-2-(2-phenyldiazenyl)phenoxy]phthalonitrile is sourced from PubChem (CID 168477492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).