2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol

C17H20N4O6 — CID 88610890

IUPAC2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol
SMILESCc1c(/N=N/c2ccccc2)ccc(N(OCCO)OCCO)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6/c1-13-15(19-18-14-5-3-2-4-6-14)7-8-16(17(13)20(24)25)21(26-11-9-22)27-12-10-23/h2-8,22-23H,9-12H2,1H3/b19-18+
InChIKeyDAESAKLSIYGOLU-VHEBQXMUSA-N
MW376.37 g/mol
LogP2.97
Rot. Bonds10

About 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol

2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol (PubChem CID 88610890) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol
PubChem CID88610890
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol
SMILESCc1c(/N=N/c2ccccc2)ccc(N(OCCO)OCCO)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6/c1-13-15(19-18-14-5-3-2-4-6-14)7-8-16(17(13)20(24)25)21(26-11-9-22)27-12-10-23/h2-8,22-23H,9-12H2,1H3/b19-18+
InChIKeyDAESAKLSIYGOLU-VHEBQXMUSA-N
XLogP2.97
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol?
The IUPAC name of 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol (CID 88610890) is 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol?
The canonical SMILES for 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol is Cc1c(/N=N/c2ccccc2)ccc(N(OCCO)OCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol?
The InChIKey is DAESAKLSIYGOLU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-13-15(19-18-14-5-3-2-4-6-14)7-8-16(17(13)20(24)25)21(26-11-9-22)27-12-10-23/h2-8,22-23H,9-12H2,1H3/b19-18+.
What are the key properties of 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol?
2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol has a molecular weight of 376.37 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethoxy)-3-methyl-2-nitro-4-phenyldiazenylanilino]oxyethanol is sourced from PubChem (CID 88610890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).