2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile

C8H8N2O3 — CID 171869739

IUPAC2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C8H8N2O3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,(H,10,11)
InChIKeyHDNNUQCVAKFAPY-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.71
Rot. Bonds2

About 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile

2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile (PubChem CID 171869739) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile
PubChem CID171869739
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C8H8N2O3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,(H,10,11)
InChIKeyHDNNUQCVAKFAPY-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'}

Analyze 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile (CID 171869739) is 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile is N#CC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile?
The InChIKey is HDNNUQCVAKFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-3-7(12)8(13)5-4-10-2-1-6(5)11/h1-2,4,7-8,12-13H,(H,10,11).
What are the key properties of 2,3-dihydroxy-3-(4-oxo-1H-pyridin-3-yl)propanenitrile?
2,3-dihydroxy-3-(4-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-(4-oxo-1H-pyridin-3-yl)propanenitrile is sourced from PubChem (CID 171869739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).