2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol

C9H9F2NO4 — CID 57165106

IUPAC2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol
SMILESO=[N+]([O-])CC(O)Cc1ccc(F)c(F)c1O
InChIInChI=1S/C9H9F2NO4/c10-7-2-1-5(9(14)8(7)11)3-6(13)4-12(15)16/h1-2,6,13-14H,3-4H2
InChIKeyNNQAIBIBCIQYDP-UHFFFAOYSA-N
MW233.17 g/mol
LogP0.85
Rot. Bonds4

About 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol

2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol (PubChem CID 57165106) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol.

Molecular Properties

Compound Name2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol
PubChem CID57165106
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Name2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol
SMILESO=[N+]([O-])CC(O)Cc1ccc(F)c(F)c1O
InChIInChI=1S/C9H9F2NO4/c10-7-2-1-5(9(14)8(7)11)3-6(13)4-12(15)16/h1-2,6,13-14H,3-4H2
InChIKeyNNQAIBIBCIQYDP-UHFFFAOYSA-N
XLogP0.85
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol?
The IUPAC name of 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol (CID 57165106) is 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol.
What is the SMILES notation for 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol?
The canonical SMILES for 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol is O=[N+]([O-])CC(O)Cc1ccc(F)c(F)c1O.
What is the InChIKey of 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol?
The InChIKey is NNQAIBIBCIQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c10-7-2-1-5(9(14)8(7)11)3-6(13)4-12(15)16/h1-2,6,13-14H,3-4H2.
What are the key properties of 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol?
2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol has a molecular weight of 233.17 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-(2-hydroxy-3-nitropropyl)phenol is sourced from PubChem (CID 57165106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).