4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile

C16H11ClN4 — CID 151354875

IUPAC4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C/N=N/C(Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H11ClN4/c17-16(15-7-5-13(10-19)6-8-15)21-20-11-14-3-1-12(9-18)2-4-14/h1-8,16H,11H2/b21-20+
InChIKeyONGOXEYLIDUKCD-QZQOTICOSA-N
MW294.75 g/mol
LogP4.32
Rot. Bonds4

About 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile

4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile (PubChem CID 151354875) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile
PubChem CID151354875
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C/N=N/C(Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H11ClN4/c17-16(15-7-5-13(10-19)6-8-15)21-20-11-14-3-1-12(9-18)2-4-14/h1-8,16H,11H2/b21-20+
InChIKeyONGOXEYLIDUKCD-QZQOTICOSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile?
The IUPAC name of 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile (CID 151354875) is 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile is N#Cc1ccc(C/N=N/C(Cl)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile?
The InChIKey is ONGOXEYLIDUKCD-QZQOTICOSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-16(15-7-5-13(10-19)6-8-15)21-20-11-14-3-1-12(9-18)2-4-14/h1-8,16H,11H2/b21-20+.
What are the key properties of 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile?
4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile has a molecular weight of 294.75 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[chloro-(4-cyanophenyl)methyl]diazenyl]methyl]benzonitrile is sourced from PubChem (CID 151354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).