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

C17H14N4 — CID 19438

IUPAC2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile
SMILESCc1ccc(/N=N/C(c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C17H14N4/c1-13-7-9-16(10-8-13)20-21-17(15(11-18)12-19)14-5-3-2-4-6-14/h2-10,15,17H,1H3/b21-20+
InChIKeyCDRZCUXROBHCRR-QZQOTICOSA-N
MW274.33 g/mol
LogP4.48
Rot. Bonds4

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

2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile (PubChem CID 19438) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile
PubChem CID19438
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile
SMILESCc1ccc(/N=N/C(c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C17H14N4/c1-13-7-9-16(10-8-13)20-21-17(15(11-18)12-19)14-5-3-2-4-6-14/h2-10,15,17H,1H3/b21-20+
InChIKeyCDRZCUXROBHCRR-QZQOTICOSA-N
XLogP4.48
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.48
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

Triazene, 1-(4-biphenylyl)-3,3-dimethyl-
CID 94847
4-Methylazobenzene
CID 13705
(o-Tolylazo)malononitrile
CID 21605
4,4'-Dimethylazobenzene
CID 10389
1-Isocyano-4-[2-(4-isocyanophenyl)ethyl]benzene
CID 88712046
4-Cyanoazobenzene
CID 15621123
(4-(Cyano(p-tolyl)methyl)phenyl)ammonium chloride
CID 51981
(m-Tolylazo)malononitrile
CID 19497
4-(3,3-Dimethyl-1-triazen-1-yl)benzonitrile
CID 90107
(p-Tolylazo)malononitrile
CID 21604
Benzene, 1,1'-methylenebis[4-isocyano-
CID 523152
1,5-Di-p-tolyl-3-methyl-1,4-pentazadiene
CID 267191

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile (CID 19438) is 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile is Cc1ccc(/N=N/C(c2ccccc2)C(C#N)C#N)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile?
The InChIKey is CDRZCUXROBHCRR-QZQOTICOSA-N. The full InChI is InChI=1S/C17H14N4/c1-13-7-9-16(10-8-13)20-21-17(15(11-18)12-19)14-5-3-2-4-6-14/h2-10,15,17H,1H3/b21-20+.
What are the key properties of 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile?
2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile has a molecular weight of 274.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile is sourced from PubChem (CID 19438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).