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

C17H18N4O3 — CID 940939

IUPAC5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)cc1C
InChIInChI=1S/C17H18N4O3/c1-10-4-5-13(8-11(10)2)19-20-15-12(3)14(9-18)16(23)21(6-7-22)17(15)24/h4-5,8,22-23H,6-7H2,1-3H3/b20-19+
InChIKeySCHSPASUFMGTGM-FMQUCBEESA-N
MW326.36 g/mol
LogP2.76
Rot. Bonds4

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

5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 940939) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID940939
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)cc1C
InChIInChI=1S/C17H18N4O3/c1-10-4-5-13(8-11(10)2)19-20-15-12(3)14(9-18)16(23)21(6-7-22)17(15)24/h4-5,8,22-23H,6-7H2,1-3H3/b20-19+
InChIKeySCHSPASUFMGTGM-FMQUCBEESA-N
XLogP2.76
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 940939) is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is Cc1ccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is SCHSPASUFMGTGM-FMQUCBEESA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-4-5-13(8-11(10)2)19-20-15-12(3)14(9-18)16(23)21(6-7-22)17(15)24/h4-5,8,22-23H,6-7H2,1-3H3/b20-19+.
What are the key properties of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 940939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).