4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid

C15H14N4O8S2 — CID 3018411

IUPAC4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1=O
InChIInChI=1S/C15H14N4O8S2/c1-3-19-14(20)10(7-16)8(2)13(15(19)21)18-17-11-5-4-9(28(22,23)24)6-12(11)29(25,26)27/h4-6,20H,3H2,1-2H3,(H,22,23,24)(H,25,26,27)/b18-17+
InChIKeyRRKBVRQHWWFJBZ-ISLYRVAYSA-N
MW442.43 g/mol
LogP1.66
Rot. Bonds5

About 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid

4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 3018411) has the molecular formula C15H14N4O8S2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID3018411
Molecular FormulaC15H14N4O8S2
Molecular Weight442.43 g/mol
Exact Mass442.03
IUPAC Name4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1=O
InChIInChI=1S/C15H14N4O8S2/c1-3-19-14(20)10(7-16)8(2)13(15(19)21)18-17-11-5-4-9(28(22,23)24)6-12(11)29(25,26)27/h4-6,20H,3H2,1-2H3,(H,22,23,24)(H,25,26,27)/b18-17+
InChIKeyRRKBVRQHWWFJBZ-ISLYRVAYSA-N
XLogP1.66
TPSA199.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
5-[(2,4-dichlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835150
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid (CID 3018411) is 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid is CCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1=O.
What is the InChIKey of 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is RRKBVRQHWWFJBZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H14N4O8S2/c1-3-19-14(20)10(7-16)8(2)13(15(19)21)18-17-11-5-4-9(28(22,23)24)6-12(11)29(25,26)27/h4-6,20H,3H2,1-2H3,(H,22,23,24)(H,25,26,27)/b18-17+.
What are the key properties of 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid?
4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 442.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 3018411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).