4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid

C20H13N3O6S — CID 19238

IUPAC4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H13N3O6S/c24-18-9-5-12-3-1-2-4-14(12)20(18)22-21-17-8-10-19(30(27,28)29)16-11-13(23(25)26)6-7-15(16)17/h1-11,24H,(H,27,28,29)/b22-21+
InChIKeyKAQACUKRKZLBKF-QURGRASLSA-N
MW423.41 g/mol
LogP5.27
Rot. Bonds4

About 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid

4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (PubChem CID 19238) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
PubChem CID19238
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H13N3O6S/c24-18-9-5-12-3-1-2-4-14(12)20(18)22-21-17-8-10-19(30(27,28)29)16-11-13(23(25)26)6-7-15(16)17/h1-11,24H,(H,27,28,29)/b22-21+
InChIKeyKAQACUKRKZLBKF-QURGRASLSA-N
XLogP5.27
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.27
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'}, {'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

sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-carbaldehyde
CID 139556597
chromium(3+);1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170852043
CID 137221760
CID 137221760
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (CID 19238) is 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is O=[N+]([O-])c1ccc2c(/N=N/c3c(O)ccc4ccccc34)ccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The InChIKey is KAQACUKRKZLBKF-QURGRASLSA-N. The full InChI is InChI=1S/C20H13N3O6S/c24-18-9-5-12-3-1-2-4-14(12)20(18)22-21-17-8-10-19(30(27,28)29)16-11-13(23(25)26)6-7-15(16)17/h1-11,24H,(H,27,28,29)/b22-21+.
What are the key properties of 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid has a molecular weight of 423.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is sourced from PubChem (CID 19238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).