5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

C17H16Cl2N4O3 — CID 135835156

IUPAC5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C17H16Cl2N4O3/c1-10-12(9-20)16(24)23(6-3-7-26-2)17(25)15(10)22-21-14-5-4-11(18)8-13(14)19/h4-5,8,24H,3,6-7H2,1-2H3/b22-21+
InChIKeyGSKFSTADFOKGSG-QURGRASLSA-N
MW395.25 g/mol
LogP4.49
Rot. Bonds6

About 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835156) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835156
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C17H16Cl2N4O3/c1-10-12(9-20)16(24)23(6-3-7-26-2)17(25)15(10)22-21-14-5-4-11(18)8-13(14)19/h4-5,8,24H,3,6-7H2,1-2H3/b22-21+
InChIKeyGSKFSTADFOKGSG-QURGRASLSA-N
XLogP4.49
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835156) is 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is GSKFSTADFOKGSG-QURGRASLSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c1-10-12(9-20)16(24)23(6-3-7-26-2)17(25)15(10)22-21-14-5-4-11(18)8-13(14)19/h4-5,8,24H,3,6-7H2,1-2H3/b22-21+.
What are the key properties of 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 395.25 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).