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

C18H20N4O3 — CID 4770438

IUPAC5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCCO)c2=O)c1C
InChIInChI=1S/C18H20N4O3/c1-11-6-4-7-15(12(11)2)20-21-16-13(3)14(10-19)17(24)22(18(16)25)8-5-9-23/h4,6-7,23-24H,5,8-9H2,1-3H3/b21-20+
InChIKeyXHUFRQJEXDKBMT-QZQOTICOSA-N
MW340.38 g/mol
LogP3.15
Rot. Bonds5

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

5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 4770438) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID4770438
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCCO)c2=O)c1C
InChIInChI=1S/C18H20N4O3/c1-11-6-4-7-15(12(11)2)20-21-16-13(3)14(10-19)17(24)22(18(16)25)8-5-9-23/h4,6-7,23-24H,5,8-9H2,1-3H3/b21-20+
InChIKeyXHUFRQJEXDKBMT-QZQOTICOSA-N
XLogP3.15
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.15
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-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 4770438) is 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is Cc1cccc(/N=N/c2c(C)c(C#N)c(O)n(CCCO)c2=O)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is XHUFRQJEXDKBMT-QZQOTICOSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-6-4-7-15(12(11)2)20-21-16-13(3)14(10-19)17(24)22(18(16)25)8-5-9-23/h4,6-7,23-24H,5,8-9H2,1-3H3/b21-20+.
What are the key properties of 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 4770438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).