2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile

C11H10N4 — CID 19298

IUPAC2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile
SMILESCc1cccc(/N=N/CC(C#N)C#N)c1
InChIInChI=1S/C11H10N4/c1-9-3-2-4-11(5-9)15-14-8-10(6-12)7-13/h2-5,10H,8H2,1H3/b15-14+
InChIKeySBMYHZRNBZXHEL-CCEZHUSRSA-N
MW198.23 g/mol
LogP2.74
Rot. Bonds3

About 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile

2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile (PubChem CID 19298) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile
PubChem CID19298
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile
SMILESCc1cccc(/N=N/CC(C#N)C#N)c1
InChIInChI=1S/C11H10N4/c1-9-3-2-4-11(5-9)15-14-8-10(6-12)7-13/h2-5,10H,8H2,1H3/b15-14+
InChIKeySBMYHZRNBZXHEL-CCEZHUSRSA-N
XLogP2.74
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.74
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-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The IUPAC name of 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile (CID 19298) is 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile is Cc1cccc(/N=N/CC(C#N)C#N)c1.
What is the InChIKey of 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The InChIKey is SBMYHZRNBZXHEL-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10N4/c1-9-3-2-4-11(5-9)15-14-8-10(6-12)7-13/h2-5,10H,8H2,1H3/b15-14+.
What are the key properties of 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile has a molecular weight of 198.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylphenyl)diazenyl]methyl]propanedinitrile is sourced from PubChem (CID 19298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).