[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite

C20H13N3O6S — CID 174579795

IUPAC[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(OS(=O)O)ccc2c1
InChIInChI=1S/C20H13N3O6S/c24-20-16-4-2-1-3-12(16)5-9-17(20)21-22-19-15-8-7-14(23(25)26)11-13(15)6-10-18(19)29-30(27)28/h1-11,24H,(H,27,28)/b22-21+
InChIKeyKUGAVIAGYAZEMQ-QURGRASLSA-N
MW423.41 g/mol
LogP5.54
Rot. Bonds5

About [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite

[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite (PubChem CID 174579795) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite.

Molecular Properties

Compound Name[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite
PubChem CID174579795
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(OS(=O)O)ccc2c1
InChIInChI=1S/C20H13N3O6S/c24-20-16-4-2-1-3-12(16)5-9-17(20)21-22-19-15-8-7-14(23(25)26)11-13(15)6-10-18(19)29-30(27)28/h1-11,24H,(H,27,28)/b22-21+
InChIKeyKUGAVIAGYAZEMQ-QURGRASLSA-N
XLogP5.54
TPSA134.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.54
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite?
The IUPAC name of [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite (CID 174579795) is [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite.
What is the SMILES notation for [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite?
The canonical SMILES for [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite is O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(OS(=O)O)ccc2c1.
What is the InChIKey of [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite?
The InChIKey is KUGAVIAGYAZEMQ-QURGRASLSA-N. The full InChI is InChI=1S/C20H13N3O6S/c24-20-16-4-2-1-3-12(16)5-9-17(20)21-22-19-15-8-7-14(23(25)26)11-13(15)6-10-18(19)29-30(27)28/h1-11,24H,(H,27,28)/b22-21+.
What are the key properties of [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite?
[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite has a molecular weight of 423.41 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite is sourced from PubChem (CID 174579795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).