5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile

C24H19N5O4 — CID 137043787

IUPAC5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile
SMILESCCCNn1c(O)c(C#N)c(C)c(/N=N/c2cccc3c2C(=O)c2ccccc2C3=O)c1=O
InChIInChI=1S/C24H19N5O4/c1-3-11-26-29-23(32)17(12-25)13(2)20(24(29)33)28-27-18-10-6-9-16-19(18)22(31)15-8-5-4-7-14(15)21(16)30/h4-10,26,32H,3,11H2,1-2H3/b28-27+
InChIKeyWXBQSJFYNPJOQW-BYYHNAKLSA-N
MW441.45 g/mol
LogP3.88
Rot. Bonds5

About 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile

5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile (PubChem CID 137043787) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile
PubChem CID137043787
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Name5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile
SMILESCCCNn1c(O)c(C#N)c(C)c(/N=N/c2cccc3c2C(=O)c2ccccc2C3=O)c1=O
InChIInChI=1S/C24H19N5O4/c1-3-11-26-29-23(32)17(12-25)13(2)20(24(29)33)28-27-18-10-6-9-16-19(18)22(31)15-8-5-4-7-14(15)21(16)30/h4-10,26,32H,3,11H2,1-2H3/b28-27+
InChIKeyWXBQSJFYNPJOQW-BYYHNAKLSA-N
XLogP3.88
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile (CID 137043787) is 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile is CCCNn1c(O)c(C#N)c(C)c(/N=N/c2cccc3c2C(=O)c2ccccc2C3=O)c1=O.
What is the InChIKey of 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile?
The InChIKey is WXBQSJFYNPJOQW-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-3-11-26-29-23(32)17(12-25)13(2)20(24(29)33)28-27-18-10-6-9-16-19(18)22(31)15-8-5-4-7-14(15)21(16)30/h4-10,26,32H,3,11H2,1-2H3/b28-27+.
What are the key properties of 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile?
5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile has a molecular weight of 441.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9,10-dioxoanthracen-1-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(propylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 137043787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).