4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid

C12H10N4O7S — CID 136714084

IUPAC4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
SMILESCc1c([N+](=O)[O-])c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H10N4O7S/c1-6-9(11(17)13-12(18)10(6)16(19)20)15-14-7-2-4-8(5-3-7)24(21,22)23/h2-5H,1H3,(H2,13,17,18)(H,21,22,23)/b15-14+
InChIKeyIIAOMRIPGHIBGI-CCEZHUSRSA-N
MW354.30 g/mol
LogP1.96
Rot. Bonds4

About 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid

4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid (PubChem CID 136714084) has the molecular formula C12H10N4O7S and a molecular weight of 354.30 g/mol. Its IUPAC name is 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
PubChem CID136714084
Molecular FormulaC12H10N4O7S
Molecular Weight354.30 g/mol
Exact Mass354.03
IUPAC Name4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
SMILESCc1c([N+](=O)[O-])c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H10N4O7S/c1-6-9(11(17)13-12(18)10(6)16(19)20)15-14-7-2-4-8(5-3-7)24(21,22)23/h2-5H,1H3,(H2,13,17,18)(H,21,22,23)/b15-14+
InChIKeyIIAOMRIPGHIBGI-CCEZHUSRSA-N
XLogP1.96
TPSA175.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
CID 135981069
CID 135981069
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519
CID 137221760
CID 137221760
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722
N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
CID 137198638
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
CID 170845110
CID 170845110
ACID BLACK 41 (C.I. 20480)
CID 137228286

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid (CID 136714084) is 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid is Cc1c([N+](=O)[O-])c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid?
The InChIKey is IIAOMRIPGHIBGI-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H10N4O7S/c1-6-9(11(17)13-12(18)10(6)16(19)20)15-14-7-2-4-8(5-3-7)24(21,22)23/h2-5H,1H3,(H2,13,17,18)(H,21,22,23)/b15-14+.
What are the key properties of 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid?
4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid has a molecular weight of 354.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136714084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).