4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

C16H11N3O9S2 — CID 136845587

IUPAC4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12
InChIInChI=1S/C16H11N3O9S2/c20-16-14-9(6-11(29(23,24)25)8-12(14)19(21)22)7-13(30(26,27)28)15(16)18-17-10-4-2-1-3-5-10/h1-8,20H,(H,23,24,25)(H,26,27,28)/b18-17+
InChIKeyLERGRMFQVZFACK-ISLYRVAYSA-N
MW453.41 g/mol
LogP3.36
Rot. Bonds5

About 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 136845587) has the molecular formula C16H11N3O9S2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID136845587
Molecular FormulaC16H11N3O9S2
Molecular Weight453.41 g/mol
Exact Mass452.99
IUPAC Name4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12
InChIInChI=1S/C16H11N3O9S2/c20-16-14-9(6-11(29(23,24)25)8-12(14)19(21)22)7-13(30(26,27)28)15(16)18-17-10-4-2-1-3-5-10/h1-8,20H,(H,23,24,25)(H,26,27,28)/b18-17+
InChIKeyLERGRMFQVZFACK-ISLYRVAYSA-N
XLogP3.36
TPSA196.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
CID 137221871
CID 137221871
CID 156592425
CID 156592425
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
ACID BLACK 41 (C.I. 20480)
CID 137228286
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
CID 170852673
CID 170852673
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 136845587) is 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.
What is the InChIKey of 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is LERGRMFQVZFACK-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H11N3O9S2/c20-16-14-9(6-11(29(23,24)25)8-12(14)19(21)22)7-13(30(26,27)28)15(16)18-17-10-4-2-1-3-5-10/h1-8,20H,(H,23,24,25)(H,26,27,28)/b18-17+.
What are the key properties of 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 453.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136845587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).