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

C12H14N2O4 — CID 67208262

IUPAC(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESC[C@H]1O[C@@H](c2ccncc2[N+](=O)[O-])CC(=O)[C@@H]1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,12H,5H2,1-2H3/t7-,8-,12-/m1/s1
InChIKeySUVSELFSHADBRK-DNSOKLHBSA-N
MW250.25 g/mol
LogP2.04
Rot. Bonds2

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

(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (PubChem CID 67208262) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.

Molecular Properties

Compound Name(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
PubChem CID67208262
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESC[C@H]1O[C@@H](c2ccncc2[N+](=O)[O-])CC(=O)[C@@H]1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,12H,5H2,1-2H3/t7-,8-,12-/m1/s1
InChIKeySUVSELFSHADBRK-DNSOKLHBSA-N
XLogP2.04
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
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 (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The IUPAC name of (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (CID 67208262) is (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.
What is the SMILES notation for (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The canonical SMILES for (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is C[C@H]1O[C@@H](c2ccncc2[N+](=O)[O-])CC(=O)[C@@H]1C.
What is the InChIKey of (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The InChIKey is SUVSELFSHADBRK-DNSOKLHBSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-8(2)18-12(5-11(7)15)9-3-4-13-6-10(9)14(16)17/h3-4,6-8,12H,5H2,1-2H3/t7-,8-,12-/m1/s1.
What are the key properties of (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one has a molecular weight of 250.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is sourced from PubChem (CID 67208262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).