2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide

C13H13Cl3N4O — CID 54154979

IUPAC2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide
SMILESCCCC(/N=N/c1c(Cl)cc(Cl)cc1Cl)C(C#N)C(N)=O
InChIInChI=1S/C13H13Cl3N4O/c1-2-3-11(8(6-17)13(18)21)19-20-12-9(15)4-7(14)5-10(12)16/h4-5,8,11H,2-3H2,1H3,(H2,18,21)/b20-19+
InChIKeyOKJYWQKHWQEZRC-FMQUCBEESA-N
MW347.63 g/mol
LogP4.52
Rot. Bonds6

About 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide

2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide (PubChem CID 54154979) has the molecular formula C13H13Cl3N4O and a molecular weight of 347.63 g/mol. Its IUPAC name is 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide.

Molecular Properties

Compound Name2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide
PubChem CID54154979
Molecular FormulaC13H13Cl3N4O
Molecular Weight347.63 g/mol
Exact Mass346.02
IUPAC Name2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide
SMILESCCCC(/N=N/c1c(Cl)cc(Cl)cc1Cl)C(C#N)C(N)=O
InChIInChI=1S/C13H13Cl3N4O/c1-2-3-11(8(6-17)13(18)21)19-20-12-9(15)4-7(14)5-10(12)16/h4-5,8,11H,2-3H2,1H3,(H2,18,21)/b20-19+
InChIKeyOKJYWQKHWQEZRC-FMQUCBEESA-N
XLogP4.52
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
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-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide?
The IUPAC name of 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide (CID 54154979) is 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide.
What is the SMILES notation for 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide?
The canonical SMILES for 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide is CCCC(/N=N/c1c(Cl)cc(Cl)cc1Cl)C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide?
The InChIKey is OKJYWQKHWQEZRC-FMQUCBEESA-N. The full InChI is InChI=1S/C13H13Cl3N4O/c1-2-3-11(8(6-17)13(18)21)19-20-12-9(15)4-7(14)5-10(12)16/h4-5,8,11H,2-3H2,1H3,(H2,18,21)/b20-19+.
What are the key properties of 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide?
2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide has a molecular weight of 347.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[(2,4,6-trichlorophenyl)diazenyl]hexanamide is sourced from PubChem (CID 54154979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).