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

C9H10N2O3 — CID 171869999

IUPAC2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESCc1cc(C(O)C(O)C#N)c[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,1H3,(H,11,14)
InChIKeyUXENHDVPVSMEFF-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.40
Rot. Bonds2

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

2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile (PubChem CID 171869999) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile
PubChem CID171869999
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile
SMILESCc1cc(C(O)C(O)C#N)c[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,1H3,(H,11,14)
InChIKeyUXENHDVPVSMEFF-UHFFFAOYSA-N
XLogP-0.40
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile (CID 171869999) is 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile is Cc1cc(C(O)C(O)C#N)c[nH]c1=O.
What is the InChIKey of 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile?
The InChIKey is UXENHDVPVSMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-5-2-6(4-11-9(5)14)8(13)7(12)3-10/h2,4,7-8,12-13H,1H3,(H,11,14).
What are the key properties of 2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile?
2,3-dihydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile has a molecular weight of 194.19 g/mol, XLogP of -0.40, 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-(5-methyl-6-oxo-1H-pyridin-3-yl)propanenitrile is sourced from PubChem (CID 171869999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).