4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile

C13H6Cl2N4O2 — CID 163994512

IUPAC4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C13H6Cl2N4O2/c14-11-5-10(19(20)21)6-12(15)13(11)18-17-9-3-1-8(7-16)2-4-9/h1-6H/b18-17+
InChIKeyUDNBYTHPNSCUIA-ISLYRVAYSA-N
MW321.12 g/mol
LogP5.19
Rot. Bonds3

About 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile (PubChem CID 163994512) has the molecular formula C13H6Cl2N4O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
PubChem CID163994512
Molecular FormulaC13H6Cl2N4O2
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C13H6Cl2N4O2/c14-11-5-10(19(20)21)6-12(15)13(11)18-17-9-3-1-8(7-16)2-4-9/h1-6H/b18-17+
InChIKeyUDNBYTHPNSCUIA-ISLYRVAYSA-N
XLogP5.19
TPSA91.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.12
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
CID 136695318
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 3109451
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
3,5-dinitrobenzonitrile
CID 20062
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
CID 89180615
amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
CID 71438179
2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
CID 143045509
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
2-chloro-4-[(4-nitrophenyl)diazenyl]benzenediazonium;hydrogen sulfate
CID 53471226
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile?
The IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile (CID 163994512) is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile.
What is the SMILES notation for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile?
The canonical SMILES for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile is N#Cc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile?
The InChIKey is UDNBYTHPNSCUIA-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H6Cl2N4O2/c14-11-5-10(19(20)21)6-12(15)13(11)18-17-9-3-1-8(7-16)2-4-9/h1-6H/b18-17+.
What are the key properties of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile?
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile has a molecular weight of 321.12 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile is sourced from PubChem (CID 163994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).