3-diazo-4H-naphthalene-2,7-disulfonic acid

C10H8N2O6S2 — CID 54455376

IUPAC3-diazo-4H-naphthalene-2,7-disulfonic acid
SMILES[N-]=[N+]=C1Cc2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O6S2/c11-12-9-4-6-1-2-8(19(13,14)15)3-7(6)5-10(9)20(16,17)18/h1-3,5H,4H2,(H,13,14,15)(H,16,17,18)
InChIKeyWXVMURLYMKAOSU-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.39
Rot. Bonds2

About 3-diazo-4H-naphthalene-2,7-disulfonic acid

3-diazo-4H-naphthalene-2,7-disulfonic acid (PubChem CID 54455376) has the molecular formula C10H8N2O6S2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-diazo-4H-naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-diazo-4H-naphthalene-2,7-disulfonic acid
PubChem CID54455376
Molecular FormulaC10H8N2O6S2
Molecular Weight316.32 g/mol
Exact Mass315.98
IUPAC Name3-diazo-4H-naphthalene-2,7-disulfonic acid
SMILES[N-]=[N+]=C1Cc2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
InChIInChI=1S/C10H8N2O6S2/c11-12-9-4-6-1-2-8(19(13,14)15)3-7(6)5-10(9)20(16,17)18/h1-3,5H,4H2,(H,13,14,15)(H,16,17,18)
InChIKeyWXVMURLYMKAOSU-UHFFFAOYSA-N
XLogP0.39
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-4H-naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-diazo-4H-naphthalene-2,7-disulfonic acid (CID 54455376) is 3-diazo-4H-naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-diazo-4H-naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-diazo-4H-naphthalene-2,7-disulfonic acid is [N-]=[N+]=C1Cc2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O.
What is the InChIKey of 3-diazo-4H-naphthalene-2,7-disulfonic acid?
The InChIKey is WXVMURLYMKAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6S2/c11-12-9-4-6-1-2-8(19(13,14)15)3-7(6)5-10(9)20(16,17)18/h1-3,5H,4H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-diazo-4H-naphthalene-2,7-disulfonic acid?
3-diazo-4H-naphthalene-2,7-disulfonic acid has a molecular weight of 316.32 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-4H-naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 54455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).