2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile

C17H13ClN4 — CID 19442

IUPAC2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile
SMILESCc1cccc(/N=N/C(c2ccc(Cl)cc2)C(C#N)C#N)c1
InChIInChI=1S/C17H13ClN4/c1-12-3-2-4-16(9-12)21-22-17(14(10-19)11-20)13-5-7-15(18)8-6-13/h2-9,14,17H,1H3/b22-21+
InChIKeyCVSWGQXLEKHWTF-QURGRASLSA-N
MW308.77 g/mol
LogP5.14
Rot. Bonds4

About 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile

2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile (PubChem CID 19442) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile
PubChem CID19442
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile
SMILESCc1cccc(/N=N/C(c2ccc(Cl)cc2)C(C#N)C#N)c1
InChIInChI=1S/C17H13ClN4/c1-12-3-2-4-16(9-12)21-22-17(14(10-19)11-20)13-5-7-15(18)8-6-13/h2-9,14,17H,1H3/b22-21+
InChIKeyCVSWGQXLEKHWTF-QURGRASLSA-N
XLogP5.14
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.77
LogP ≤ 55.14
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-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile (CID 19442) is 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile is Cc1cccc(/N=N/C(c2ccc(Cl)cc2)C(C#N)C#N)c1.
What is the InChIKey of 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
The InChIKey is CVSWGQXLEKHWTF-QURGRASLSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-12-3-2-4-16(9-12)21-22-17(14(10-19)11-20)13-5-7-15(18)8-6-13/h2-9,14,17H,1H3/b22-21+.
What are the key properties of 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile?
2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile has a molecular weight of 308.77 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile is sourced from PubChem (CID 19442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).