2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile

C10H7BrN4 — CID 22351

IUPAC2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile
SMILESCc1cc(Br)ccc1/N=N/C(C#N)C#N
InChIInChI=1S/C10H7BrN4/c1-7-4-8(11)2-3-10(7)15-14-9(5-12)6-13/h2-4,9H,1H3/b15-14+
InChIKeyDFZDHXOMGDVBDQ-CCEZHUSRSA-N
MW263.10 g/mol
LogP3.26
Rot. Bonds2

About 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile

2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile (PubChem CID 22351) has the molecular formula C10H7BrN4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile
PubChem CID22351
Molecular FormulaC10H7BrN4
Molecular Weight263.10 g/mol
Exact Mass261.99
IUPAC Name2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile
SMILESCc1cc(Br)ccc1/N=N/C(C#N)C#N
InChIInChI=1S/C10H7BrN4/c1-7-4-8(11)2-3-10(7)15-14-9(5-12)6-13/h2-4,9H,1H3/b15-14+
InChIKeyDFZDHXOMGDVBDQ-CCEZHUSRSA-N
XLogP3.26
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.26
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-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile (CID 22351) is 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile is Cc1cc(Br)ccc1/N=N/C(C#N)C#N.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile?
The InChIKey is DFZDHXOMGDVBDQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C10H7BrN4/c1-7-4-8(11)2-3-10(7)15-14-9(5-12)6-13/h2-4,9H,1H3/b15-14+.
What are the key properties of 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile?
2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile has a molecular weight of 263.10 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile is sourced from PubChem (CID 22351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).