(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol

C11H11F2NO4 — CID 118683881

IUPAC(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol
SMILESO=[N+]([O-])[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO4/c12-6-1-2-9(13)8(3-6)11-10(14(16)17)4-7(15)5-18-11/h1-3,7,10-11,15H,4-5H2/t7?,10-,11+/m0/s1
InChIKeyZEEGDXBQRVQECN-ZJVIIBSASA-N
MW259.21 g/mol
LogP1.43
Rot. Bonds2

About (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol

(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol (PubChem CID 118683881) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol.

Molecular Properties

Compound Name(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol
PubChem CID118683881
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol
SMILESO=[N+]([O-])[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO4/c12-6-1-2-9(13)8(3-6)11-10(14(16)17)4-7(15)5-18-11/h1-3,7,10-11,15H,4-5H2/t7?,10-,11+/m0/s1
InChIKeyZEEGDXBQRVQECN-ZJVIIBSASA-N
XLogP1.43
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol 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 (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol?
The IUPAC name of (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol (CID 118683881) is (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol.
What is the SMILES notation for (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol?
The canonical SMILES for (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol is O=[N+]([O-])[C@H]1CC(O)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol?
The InChIKey is ZEEGDXBQRVQECN-ZJVIIBSASA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-6-1-2-9(13)8(3-6)11-10(14(16)17)4-7(15)5-18-11/h1-3,7,10-11,15H,4-5H2/t7?,10-,11+/m0/s1.
What are the key properties of (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol?
(5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol has a molecular weight of 259.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(2,5-difluorophenyl)-5-nitrooxan-3-ol is sourced from PubChem (CID 118683881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).