2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile

C8H8N2O4 — CID 171869993

IUPAC2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1c[nH]c(=O)c(O)c1
InChIInChI=1S/C8H8N2O4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,(H,10,14)
InChIKeyABWLMOUUDFXKNP-UHFFFAOYSA-N
MW196.16 g/mol
LogP-1.00
Rot. Bonds2

About 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile

2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile (PubChem CID 171869993) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
PubChem CID171869993
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1c[nH]c(=O)c(O)c1
InChIInChI=1S/C8H8N2O4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,(H,10,14)
InChIKeyABWLMOUUDFXKNP-UHFFFAOYSA-N
XLogP-1.00
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile (CID 171869993) is 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile is N#CC(O)C(O)c1c[nH]c(=O)c(O)c1.
What is the InChIKey of 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile?
The InChIKey is ABWLMOUUDFXKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-2-6(12)7(13)4-1-5(11)8(14)10-3-4/h1,3,6-7,11-13H,(H,10,14).
What are the key properties of 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile?
2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile has a molecular weight of 196.16 g/mol, XLogP of -1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile is sourced from PubChem (CID 171869993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).