3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

C17H13N3O6S — CID 136855701

IUPAC3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O6S/c1-10-8-11(6-7-14(10)20(22)23)18-19-17-13-5-3-2-4-12(13)16(9-15(17)21)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyQVPXESWYVPAUCN-VHEBQXMUSA-N
MW387.37 g/mol
LogP4.42
Rot. Bonds4

About 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136855701) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID136855701
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O6S/c1-10-8-11(6-7-14(10)20(22)23)18-19-17-13-5-3-2-4-12(13)16(9-15(17)21)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyQVPXESWYVPAUCN-VHEBQXMUSA-N
XLogP4.42
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.42
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

6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855723
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348337
calcium bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)
CID 136855706
barium(2+);bis(3-hydroxy-4-[[2-[hydroxy(oxo)azaniumyl]-4-methylphenyl]diazenyl]naphthalene-1-sulfonate)
CID 136855892
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
4-hydroxy-1-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348294
3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 3718556
5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
CID 136855825
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
CID 137216235
CID 137216235

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (CID 136855701) is 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is Cc1cc(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)ccc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is QVPXESWYVPAUCN-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-10-8-11(6-7-14(10)20(22)23)18-19-17-13-5-3-2-4-12(13)16(9-15(17)21)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+.
What are the key properties of 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 387.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136855701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).