6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

C17H13N3O6S — CID 136855723

IUPAC6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O6S/c1-10-7-11(9-12(8-10)20(22)23)18-19-17-14-3-2-4-16(27(24,25)26)13(14)5-6-15(17)21/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyAMVCLKIQGWQNTD-VHEBQXMUSA-N
MW387.37 g/mol
LogP4.42
Rot. Bonds4

About 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136855723) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID136855723
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O6S/c1-10-7-11(9-12(8-10)20(22)23)18-19-17-14-3-2-4-16(27(24,25)26)13(14)5-6-15(17)21/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyAMVCLKIQGWQNTD-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'}

Analyze 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
CID 136855825
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
CID 137221760
CID 137221760
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855759
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
CID 175238217
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
barium(2+);bis(5-[[4-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-6-hydroxynaphthalene-1-sulfonate)
CID 136855953
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (CID 136855723) is 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is Cc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1.
What is the InChIKey of 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is AMVCLKIQGWQNTD-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-10-7-11(9-12(8-10)20(22)23)18-19-17-14-3-2-4-16(27(24,25)26)13(14)5-6-15(17)21/h2-9,21H,1H3,(H,24,25,26)/b19-18+.
What are the key properties of 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
6-hydroxy-5-[(3-methyl-5-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 6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136855723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).