8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid

C18H15N3O6S — CID 136855869

IUPAC8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid
SMILESCCc1ccc([N+](=O)[O-])c(/N=N/c2c(O)ccc3cccc(S(=O)(=O)O)c23)c1
InChIInChI=1S/C18H15N3O6S/c1-2-11-6-8-14(21(23)24)13(10-11)19-20-18-15(22)9-7-12-4-3-5-16(17(12)18)28(25,26)27/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+
InChIKeyVXGSYMXUYBTVES-FMQUCBEESA-N
MW401.40 g/mol
LogP4.68
Rot. Bonds5

About 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid

8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid (PubChem CID 136855869) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid
PubChem CID136855869
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid
SMILESCCc1ccc([N+](=O)[O-])c(/N=N/c2c(O)ccc3cccc(S(=O)(=O)O)c23)c1
InChIInChI=1S/C18H15N3O6S/c1-2-11-6-8-14(21(23)24)13(10-11)19-20-18-15(22)9-7-12-4-3-5-16(17(12)18)28(25,26)27/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+
InChIKeyVXGSYMXUYBTVES-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'}

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Related Compounds

barium(2+);bis(8-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-7-hydroxynaphthalene-1-sulfonate)
CID 136855973
7-hydroxy-8-[(2-methyl-6-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855759
4-ethyl-2-[(2-methyl-3-nitrophenyl)diazenyl]phenol
CID 3359294
calcium bis(4-[[5-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855786
barium(2+);bis(5-[[4-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-6-hydroxynaphthalene-1-sulfonate)
CID 136855953
5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
CID 136855825
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
barium(2+);bis(4-[[4-ethyl-2-[hydroxy(oxo)azaniumyl]phenyl]diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855933

Frequently Asked Questions

What is the IUPAC name of 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid (CID 136855869) is 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid is CCc1ccc([N+](=O)[O-])c(/N=N/c2c(O)ccc3cccc(S(=O)(=O)O)c23)c1.
What is the InChIKey of 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is VXGSYMXUYBTVES-FMQUCBEESA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-2-11-6-8-14(21(23)24)13(10-11)19-20-18-15(22)9-7-12-4-3-5-16(17(12)18)28(25,26)27/h3-10,22H,2H2,1H3,(H,25,26,27)/b20-19+.
What are the key properties of 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid?
8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-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 8-[(5-ethyl-2-nitrophenyl)diazenyl]-7-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 136855869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).