2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile

C16H11ClN4 — CID 19441

IUPAC2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(/N=N/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H11ClN4/c17-14-6-8-15(9-7-14)20-21-16(13(10-18)11-19)12-4-2-1-3-5-12/h1-9,13,16H/b21-20+
InChIKeyXOHBOUFUNVVWIO-QZQOTICOSA-N
MW294.75 g/mol
LogP4.83
Rot. Bonds4

About 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile

2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile (PubChem CID 19441) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile
PubChem CID19441
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(/N=N/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H11ClN4/c17-14-6-8-15(9-7-14)20-21-16(13(10-18)11-19)12-4-2-1-3-5-12/h1-9,13,16H/b21-20+
InChIKeyXOHBOUFUNVVWIO-QZQOTICOSA-N
XLogP4.83
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.83
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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Related Compounds

((p-Chlorophenyl)azo)methylmalononitrile
CID 19302
((p-Chlorophenyl)azo)ethylmalononitrile
CID 19434
Benzyl(phenylazo)malononitrile
CID 19435
Benzyl(o-tolylazo)malononitrile
CID 19436
Benzyl(m-tolylazo)malononitrile
CID 19437
Benzyl(p-tolylazo)malononitrile
CID 19438
Benzyl((o-chlorophenyl)azo)malononitrile
CID 19439
Benzyl((m-chlorophenyl)azo)malononitrile
CID 19440
(p-Chlorobenzyl)(m-tolylazo)malononitrile
CID 19442
(p-Chlorobenzyl)(p-tolylazo)malononitrile
CID 19443
(p-Chlorobenzyl)((m-chlorophenyl)azo)malononitrile
CID 19444
(p-Chlorobenzyl)((p-chlorophenyl)azo)malononitrile
CID 19445

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile (CID 19441) is 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile is N#CC(C#N)C(/N=N/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile?
The InChIKey is XOHBOUFUNVVWIO-QZQOTICOSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-14-6-8-15(9-7-14)20-21-16(13(10-18)11-19)12-4-2-1-3-5-12/h1-9,13,16H/b21-20+.
What are the key properties of 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile?
2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile has a molecular weight of 294.75 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile is sourced from PubChem (CID 19441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).