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

C12H12N4 — CID 19305

IUPAC2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile
SMILESCc1cccc(/N=N/CCC(C#N)C#N)c1
InChIInChI=1S/C12H12N4/c1-10-3-2-4-12(7-10)16-15-6-5-11(8-13)9-14/h2-4,7,11H,5-6H2,1H3/b16-15+
InChIKeyRHVMVHCLFXANBP-FOCLMDBBSA-N
MW212.26 g/mol
LogP3.13
Rot. Bonds4

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

2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile (PubChem CID 19305) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile
PubChem CID19305
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile
SMILESCc1cccc(/N=N/CCC(C#N)C#N)c1
InChIInChI=1S/C12H12N4/c1-10-3-2-4-12(7-10)16-15-6-5-11(8-13)9-14/h2-4,7,11H,5-6H2,1H3/b16-15+
InChIKeyRHVMVHCLFXANBP-FOCLMDBBSA-N
XLogP3.13
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.13
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-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile?
The IUPAC name of 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile (CID 19305) is 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile.
What is the SMILES notation for 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile?
The canonical SMILES for 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile is Cc1cccc(/N=N/CCC(C#N)C#N)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile?
The InChIKey is RHVMVHCLFXANBP-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4/c1-10-3-2-4-12(7-10)16-15-6-5-11(8-13)9-14/h2-4,7,11H,5-6H2,1H3/b16-15+.
What are the key properties of 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile?
2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile has a molecular weight of 212.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile is sourced from PubChem (CID 19305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).