2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile

C14H9Br2N5 — CID 53689289

IUPAC2,2-bis[(4-bromophenyl)diazenyl]acetonitrile
SMILESC1=CC(=CC=C1N=NC(C#N)N=NC2=CC=C(C=C2)Br)Br
InChIInChI=1S/C14H9Br2N5/c15-10-1-5-12(6-2-10)18-20-14(9-17)21-19-13-7-3-11(16)4-8-13/h1-8,14H
InChIKeyBMCZYJVIAFJONH-UHFFFAOYSA-N
MW407.06 g/mol
LogP5.40
Rot. Bonds4

About 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile

2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile (PubChem CID 53689289) has the molecular formula C14H9Br2N5 and a molecular weight of 407.06 g/mol. Its IUPAC name is 2,2-bis[(4-bromophenyl)diazenyl]acetonitrile.

Molecular Properties

Compound Name2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile
PubChem CID53689289
Molecular FormulaC14H9Br2N5
Molecular Weight407.06 g/mol
Exact Mass406.92
IUPAC Name2,2-bis[(4-bromophenyl)diazenyl]acetonitrile
SMILESC1=CC(=CC=C1N=NC(C#N)N=NC2=CC=C(C=C2)Br)Br
InChIInChI=1S/C14H9Br2N5/c15-10-1-5-12(6-2-10)18-20-14(9-17)21-19-13-7-3-11(16)4-8-13/h1-8,14H
InChIKeyBMCZYJVIAFJONH-UHFFFAOYSA-N
XLogP5.40
TPSA73.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity382

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile?
The IUPAC name of 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile (CID 53689289) is 2,2-bis[(4-bromophenyl)diazenyl]acetonitrile.
What is the SMILES notation for 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile?
The canonical SMILES for 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile is C1=CC(=CC=C1N=NC(C#N)N=NC2=CC=C(C=C2)Br)Br.
What is the InChIKey of 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile?
The InChIKey is BMCZYJVIAFJONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N5/c15-10-1-5-12(6-2-10)18-20-14(9-17)21-19-13-7-3-11(16)4-8-13/h1-8,14H.
What are the key properties of 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile?
2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile has a molecular weight of 407.06 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 2,2-Bis[(4-bromophenyl)diazenyl]acetonitrile is sourced from PubChem (CID 53689289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).