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

C8H8N2O3 — CID 171871292

IUPAC2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(=O)[nH]c1
InChIInChI=1S/C8H8N2O3/c9-3-6(11)8(13)5-1-2-7(12)10-4-5/h1-2,4,6,8,11,13H,(H,10,12)
InChIKeyZQBDLMUXGOCQLE-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.71
Rot. Bonds2

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

2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile (PubChem CID 171871292) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
PubChem CID171871292
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(=O)[nH]c1
InChIInChI=1S/C8H8N2O3/c9-3-6(11)8(13)5-1-2-7(12)10-4-5/h1-2,4,6,8,11,13H,(H,10,12)
InChIKeyZQBDLMUXGOCQLE-UHFFFAOYSA-N
XLogP-0.71
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170818894
2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171869993
5-[(1R,2R)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131115674
5-[(1S,2S)-2-amino-1-hydroxy-3-methylbutyl]-1H-pyridin-2-one
CID 131145454
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
3,4-dihydroxy-4-(6-oxo-1H-pyridin-3-yl)butanamide
CID 171900236
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2-(6-oxo-1H-pyridin-3-yl)propanediamide
CID 173126587
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
CID 171869996
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile
CID 171869739

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile (CID 171871292) is 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile is N#CC(O)C(O)c1ccc(=O)[nH]c1.
What is the InChIKey of 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile?
The InChIKey is ZQBDLMUXGOCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-3-6(11)8(13)5-1-2-7(12)10-4-5/h1-2,4,6,8,11,13H,(H,10,12).
What are the key properties of 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile?
2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile has a molecular weight of 180.16 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile is sourced from PubChem (CID 171871292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).