2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile

C16H11ClN4 — CID 23618209

IUPAC2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile
SMILESN#CC(C#N)(Cc1ccc(Cl)cc1)/N=N/c1ccccc1
InChIInChI=1S/C16H11ClN4/c17-14-8-6-13(7-9-14)10-16(11-18,12-19)21-20-15-4-2-1-3-5-15/h1-9H,10H2/b21-20+
InChIKeyWXYQRHKQPQECKQ-QZQOTICOSA-N
MW294.75 g/mol
LogP4.45
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile

2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile (PubChem CID 23618209) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile
PubChem CID23618209
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile
SMILESN#CC(C#N)(Cc1ccc(Cl)cc1)/N=N/c1ccccc1
InChIInChI=1S/C16H11ClN4/c17-14-8-6-13(7-9-14)10-16(11-18,12-19)21-20-15-4-2-1-3-5-15/h1-9H,10H2/b21-20+
InChIKeyWXYQRHKQPQECKQ-QZQOTICOSA-N
XLogP4.45
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 ≤ 54.45
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)methyl]-2-phenyldiazenylpropanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile (CID 23618209) is 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile is N#CC(C#N)(Cc1ccc(Cl)cc1)/N=N/c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile?
The InChIKey is WXYQRHKQPQECKQ-QZQOTICOSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-14-8-6-13(7-9-14)10-16(11-18,12-19)21-20-15-4-2-1-3-5-15/h1-9H,10H2/b21-20+.
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile?
2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile has a molecular weight of 294.75 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-phenyldiazenylpropanedinitrile is sourced from PubChem (CID 23618209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).