5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C16H12N4O9S2 — CID 136610984

IUPAC5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C16H12N4O9S2/c17-11-2-4-12(10-5-9(31(27,28)29)7-15(21)16(10)11)18-19-13-3-1-8(30(24,25)26)6-14(13)20(22)23/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyLCCYGHMMBAWHSQ-VHEBQXMUSA-N
MW468.43 g/mol
LogP2.94
Rot. Bonds5

About 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136610984) has the molecular formula C16H12N4O9S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136610984
Molecular FormulaC16H12N4O9S2
Molecular Weight468.43 g/mol
Exact Mass468.00
IUPAC Name5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C16H12N4O9S2/c17-11-2-4-12(10-5-9(31(27,28)29)7-15(21)16(10)11)18-19-13-3-1-8(30(24,25)26)6-14(13)20(22)23/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyLCCYGHMMBAWHSQ-VHEBQXMUSA-N
XLogP2.94
TPSA222.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

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Related Compounds

CID 137176581
CID 137176581
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
CID 173140388
CID 173140388
CID 170845569
CID 170845569
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 140667056
3,4-dinitrobenzenesulfonic acid
CID 21271067
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
4-[(2,4-dinitrophenyl)diazenyl]naphthalene-1,8-diol
CID 3094136
4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
CID 101419095
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136610984) is 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is LCCYGHMMBAWHSQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H12N4O9S2/c17-11-2-4-12(10-5-9(31(27,28)29)7-15(21)16(10)11)18-19-13-3-1-8(30(24,25)26)6-14(13)20(22)23/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)/b19-18+.
What are the key properties of 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 468.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).