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

C17H16N4O4 — CID 944666

IUPAC5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCC(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)c1
InChIInChI=1S/C17H16N4O4/c1-10-14(9-18)16(24)21(6-7-22)17(25)15(10)20-19-13-5-3-4-12(8-13)11(2)23/h3-5,8,22,24H,6-7H2,1-2H3/b20-19+
InChIKeyUSWVXMXRISDMND-FMQUCBEESA-N
MW340.34 g/mol
LogP2.34
Rot. Bonds5

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

5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 944666) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID944666
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCC(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)c1
InChIInChI=1S/C17H16N4O4/c1-10-14(9-18)16(24)21(6-7-22)17(25)15(10)20-19-13-5-3-4-12(8-13)11(2)23/h3-5,8,22,24H,6-7H2,1-2H3/b20-19+
InChIKeyUSWVXMXRISDMND-FMQUCBEESA-N
XLogP2.34
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 944666) is 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is CC(=O)c1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCO)c2=O)c1.
What is the InChIKey of 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is USWVXMXRISDMND-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-14(9-18)16(24)21(6-7-22)17(25)15(10)20-19-13-5-3-4-12(8-13)11(2)23/h3-5,8,22,24H,6-7H2,1-2H3/b20-19+.
What are the key properties of 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 944666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).