2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile

C9H3Br2ClN4 — CID 3029220

IUPAC2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile
SMILESN#CC(C#N)/N=N/c1c(Cl)cc(Br)cc1Br
InChIInChI=1S/C9H3Br2ClN4/c10-5-1-7(11)9(8(12)2-5)16-15-6(3-13)4-14/h1-2,6H/b16-15+
InChIKeyCQLHVAVDASQLRW-FOCLMDBBSA-N
MW362.41 g/mol
LogP4.36
Rot. Bonds2

About 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile

2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile (PubChem CID 3029220) has the molecular formula C9H3Br2ClN4 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile
PubChem CID3029220
Molecular FormulaC9H3Br2ClN4
Molecular Weight362.41 g/mol
Exact Mass359.84
IUPAC Name2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile
SMILESN#CC(C#N)/N=N/c1c(Cl)cc(Br)cc1Br
InChIInChI=1S/C9H3Br2ClN4/c10-5-1-7(11)9(8(12)2-5)16-15-6(3-13)4-14/h1-2,6H/b16-15+
InChIKeyCQLHVAVDASQLRW-FOCLMDBBSA-N
XLogP4.36
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile?
The IUPAC name of 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile (CID 3029220) is 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile.
What is the SMILES notation for 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile?
The canonical SMILES for 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile is N#CC(C#N)/N=N/c1c(Cl)cc(Br)cc1Br.
What is the InChIKey of 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile?
The InChIKey is CQLHVAVDASQLRW-FOCLMDBBSA-N. The full InChI is InChI=1S/C9H3Br2ClN4/c10-5-1-7(11)9(8(12)2-5)16-15-6(3-13)4-14/h1-2,6H/b16-15+.
What are the key properties of 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile?
2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile has a molecular weight of 362.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromo-6-chlorophenyl)diazenyl]propanedinitrile is sourced from PubChem (CID 3029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).