7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

C17H13N3O6S — CID 136855759

IUPAC7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc([N+](=O)[O-])c1/N=N/c1c(O)ccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C17H13N3O6S/c1-10-4-2-6-12(20(22)23)16(10)18-19-17-13(21)9-8-11-5-3-7-14(15(11)17)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyKNFRSRAXPUUVAY-VHEBQXMUSA-N
MW387.37 g/mol
LogP4.42
Rot. Bonds4

About 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid

7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136855759) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID136855759
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc([N+](=O)[O-])c1/N=N/c1c(O)ccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C17H13N3O6S/c1-10-4-2-6-12(20(22)23)16(10)18-19-17-13(21)9-8-11-5-3-7-14(15(11)17)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+
InChIKeyKNFRSRAXPUUVAY-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

8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid
CID 136855869
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683
6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855723
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
barium(2+);bis(8-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-7-hydroxynaphthalene-1-sulfonate)
CID 136855973
2-methylisoquinolin-2-ium;2-methylisoquinolin-2-ium-5-sulfonic acid;2-methyl-5-nitroisoquinolin-2-ium
CID 158055867
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid (CID 136855759) is 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is Cc1cccc([N+](=O)[O-])c1/N=N/c1c(O)ccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is KNFRSRAXPUUVAY-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-10-4-2-6-12(20(22)23)16(10)18-19-17-13(21)9-8-11-5-3-7-14(15(11)17)27(24,25)26/h2-9,21H,1H3,(H,24,25,26)/b19-18+.
What are the key properties of 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid?
7-hydroxy-8-[(2-methyl-6-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 7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136855759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).