2-(3-nitro-4-pyridinyl)oxan-3-ol

C10H12N2O4 — CID 123660818

IUPAC2-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESO=[N+]([O-])c1cnccc1C1OCCCC1O
InChIInChI=1S/C10H12N2O4/c13-9-2-1-5-16-10(9)7-3-4-11-6-8(7)12(14)15/h3-4,6,9-10,13H,1-2,5H2
InChIKeyHXZJASUYFIHYNE-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.20
Rot. Bonds2

About 2-(3-nitro-4-pyridinyl)oxan-3-ol

2-(3-nitro-4-pyridinyl)oxan-3-ol (PubChem CID 123660818) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(3-nitro-4-pyridinyl)oxan-3-ol.

Molecular Properties

Compound Name2-(3-nitro-4-pyridinyl)oxan-3-ol
PubChem CID123660818
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(3-nitro-4-pyridinyl)oxan-3-ol
SMILESO=[N+]([O-])c1cnccc1C1OCCCC1O
InChIInChI=1S/C10H12N2O4/c13-9-2-1-5-16-10(9)7-3-4-11-6-8(7)12(14)15/h3-4,6,9-10,13H,1-2,5H2
InChIKeyHXZJASUYFIHYNE-UHFFFAOYSA-N
XLogP1.20
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-nitro-4-pyridinyl)oxan-3-ol?
The IUPAC name of 2-(3-nitro-4-pyridinyl)oxan-3-ol (CID 123660818) is 2-(3-nitro-4-pyridinyl)oxan-3-ol.
What is the SMILES notation for 2-(3-nitro-4-pyridinyl)oxan-3-ol?
The canonical SMILES for 2-(3-nitro-4-pyridinyl)oxan-3-ol is O=[N+]([O-])c1cnccc1C1OCCCC1O.
What is the InChIKey of 2-(3-nitro-4-pyridinyl)oxan-3-ol?
The InChIKey is HXZJASUYFIHYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-9-2-1-5-16-10(9)7-3-4-11-6-8(7)12(14)15/h3-4,6,9-10,13H,1-2,5H2.
What are the key properties of 2-(3-nitro-4-pyridinyl)oxan-3-ol?
2-(3-nitro-4-pyridinyl)oxan-3-ol has a molecular weight of 224.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-pyridinyl)oxan-3-ol is sourced from PubChem (CID 123660818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).