5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid

C18H15N3O6S — CID 136855825

IUPAC5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
SMILESCCc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6S/c1-2-11-8-12(10-13(9-11)21(23)24)19-20-18-15-4-3-5-17(28(25,26)27)14(15)6-7-16(18)22/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+
InChIKeyHTFVDRRWUIVGON-FMQUCBEESA-N
MW401.40 g/mol
LogP4.68
Rot. Bonds5

About 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid

5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid (PubChem CID 136855825) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
PubChem CID136855825
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
SMILESCCc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6S/c1-2-11-8-12(10-13(9-11)21(23)24)19-20-18-15-4-3-5-17(28(25,26)27)14(15)6-7-16(18)22/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+
InChIKeyHTFVDRRWUIVGON-FMQUCBEESA-N
XLogP4.68
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.68
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 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-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

6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855723
barium(2+);bis(5-[[4-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-6-hydroxynaphthalene-1-sulfonate)
CID 136855953
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
CID 137221760
CID 137221760
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid
CID 136855869
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid (CID 136855825) is 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid is CCc1cc(/N=N/c2c(O)ccc3c(S(=O)(=O)O)cccc23)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is HTFVDRRWUIVGON-FMQUCBEESA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-2-11-8-12(10-13(9-11)21(23)24)19-20-18-15-4-3-5-17(28(25,26)27)14(15)6-7-16(18)22/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+.
What are the key properties of 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid?
5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 401.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 136855825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).