2-(2-hydroxyethylamino)-4,6-dinitrophenol

C8H9N3O6 — CID 5463814

IUPAC2-(2-hydroxyethylamino)-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(NCCO)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2
InChIKeyOABRBVCUJIJMOB-UHFFFAOYSA-N
MW243.17 g/mol
LogP0.61
Rot. Bonds5

About 2-(2-hydroxyethylamino)-4,6-dinitrophenol

2-(2-hydroxyethylamino)-4,6-dinitrophenol (PubChem CID 5463814) has the molecular formula C8H9N3O6 and a molecular weight of 243.17 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-4,6-dinitrophenol.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-4,6-dinitrophenol
PubChem CID5463814
Molecular FormulaC8H9N3O6
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name2-(2-hydroxyethylamino)-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(NCCO)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2
InChIKeyOABRBVCUJIJMOB-UHFFFAOYSA-N
XLogP0.61
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2-hydroxyethylamino)-4,6-dinitrophenol?
The IUPAC name of 2-(2-hydroxyethylamino)-4,6-dinitrophenol (CID 5463814) is 2-(2-hydroxyethylamino)-4,6-dinitrophenol.
What is the SMILES notation for 2-(2-hydroxyethylamino)-4,6-dinitrophenol?
The canonical SMILES for 2-(2-hydroxyethylamino)-4,6-dinitrophenol is O=[N+]([O-])c1cc(NCCO)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-hydroxyethylamino)-4,6-dinitrophenol?
The InChIKey is OABRBVCUJIJMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2.
What are the key properties of 2-(2-hydroxyethylamino)-4,6-dinitrophenol?
2-(2-hydroxyethylamino)-4,6-dinitrophenol has a molecular weight of 243.17 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-4,6-dinitrophenol is sourced from PubChem (CID 5463814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).