2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol

C12H16N2O4 — CID 77241027

IUPAC2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])CC(O)C1C
InChIInChI=1S/C12H16N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,11-12,15H,5H2,1-2H3
InChIKeyZNZMULGZQMWXHL-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.84
Rot. Bonds2

About 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol

2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol (PubChem CID 77241027) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol.

Molecular Properties

Compound Name2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
PubChem CID77241027
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])CC(O)C1C
InChIInChI=1S/C12H16N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,11-12,15H,5H2,1-2H3
InChIKeyZNZMULGZQMWXHL-UHFFFAOYSA-N
XLogP1.84
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.84
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-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol?
The IUPAC name of 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol (CID 77241027) is 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol.
What is the SMILES notation for 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol?
The canonical SMILES for 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol is CC1OC(c2ccncc2[N+](=O)[O-])CC(O)C1C.
What is the InChIKey of 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol?
The InChIKey is ZNZMULGZQMWXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,11-12,15H,5H2,1-2H3.
What are the key properties of 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol?
2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol has a molecular weight of 252.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol is sourced from PubChem (CID 77241027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).