1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

C10H13NO4 — CID 58528102

IUPAC1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@H]2CC[C@@H](CO)O2)C(=O)C1
InChIInChI=1S/C10H13NO4/c12-6-8-1-2-10(15-8)11-4-3-7(13)5-9(11)14/h3-4,8,10,12H,1-2,5-6H2/t8-,10+/m0/s1
InChIKeyQQEBWJQABZJUSY-WCBMZHEXSA-N
MW211.22 g/mol
LogP-0.20
Rot. Bonds2

About 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 58528102) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
PubChem CID58528102
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@H]2CC[C@@H](CO)O2)C(=O)C1
InChIInChI=1S/C10H13NO4/c12-6-8-1-2-10(15-8)11-4-3-7(13)5-9(11)14/h3-4,8,10,12H,1-2,5-6H2/t8-,10+/m0/s1
InChIKeyQQEBWJQABZJUSY-WCBMZHEXSA-N
XLogP-0.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 58528102) is 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is O=C1C=CN([C@H]2CC[C@@H](CO)O2)C(=O)C1.
What is the InChIKey of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The InChIKey is QQEBWJQABZJUSY-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H13NO4/c12-6-8-1-2-10(15-8)11-4-3-7(13)5-9(11)14/h3-4,8,10,12H,1-2,5-6H2/t8-,10+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 211.22 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 58528102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).