2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile

C9H10N2O4 — CID 170817855

IUPAC2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(O)C(O)CO)c[nH]c1=O
InChIInChI=1S/C9H10N2O4/c10-2-5-1-6(3-11-9(5)15)8(14)7(13)4-12/h1,3,7-8,12-14H,4H2,(H,11,15)
InChIKeyLJYXMFLFIHKFNB-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.37
Rot. Bonds3

About 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile

2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile (PubChem CID 170817855) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile
PubChem CID170817855
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(O)C(O)CO)c[nH]c1=O
InChIInChI=1S/C9H10N2O4/c10-2-5-1-6(3-11-9(5)15)8(14)7(13)4-12/h1,3,7-8,12-14H,4H2,(H,11,15)
InChIKeyLJYXMFLFIHKFNB-UHFFFAOYSA-N
XLogP-1.37
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile (CID 170817855) is 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile is N#Cc1cc(C(O)C(O)CO)c[nH]c1=O.
What is the InChIKey of 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile?
The InChIKey is LJYXMFLFIHKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-2-5-1-6(3-11-9(5)15)8(14)7(13)4-12/h1,3,7-8,12-14H,4H2,(H,11,15).
What are the key properties of 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile?
2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile has a molecular weight of 210.19 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(1,2,3-trihydroxypropyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 170817855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).