5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one

C11H14N2O8 — CID 101026196

IUPAC5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14N2O8/c14-4-6-8(16)9(17)10(18)11(21-6)12-3-5(13(19)20)1-2-7(12)15/h1-3,6,8-11,14,16-18H,4H2/t6-,8-,9+,10-,11-/m1/s1
InChIKeySDTSFGWXLZOCCH-WVTGURRWSA-N
MW302.24 g/mol
LogP-2.27
Rot. Bonds3

About 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one

5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one (PubChem CID 101026196) has the molecular formula C11H14N2O8 and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one
PubChem CID101026196
Molecular FormulaC11H14N2O8
Molecular Weight302.24 g/mol
Exact Mass302.08
IUPAC Name5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H14N2O8/c14-4-6-8(16)9(17)10(18)11(21-6)12-3-5(13(19)20)1-2-7(12)15/h1-3,6,8-11,14,16-18H,4H2/t6-,8-,9+,10-,11-/m1/s1
InChIKeySDTSFGWXLZOCCH-WVTGURRWSA-N
XLogP-2.27
TPSA155.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one (CID 101026196) is 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one is O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one?
The InChIKey is SDTSFGWXLZOCCH-WVTGURRWSA-N. The full InChI is InChI=1S/C11H14N2O8/c14-4-6-8(16)9(17)10(18)11(21-6)12-3-5(13(19)20)1-2-7(12)15/h1-3,6,8-11,14,16-18H,4H2/t6-,8-,9+,10-,11-/m1/s1.
What are the key properties of 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one?
5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one has a molecular weight of 302.24 g/mol, XLogP of -2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-2-one is sourced from PubChem (CID 101026196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).