6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile

C12H14N2O3 — CID 50888720

IUPAC6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CCO)c1O
InChIInChI=1S/C12H14N2O3/c1-3-4-9-8(2)10(7-13)12(17)14(5-6-15)11(9)16/h3,15-16H,1,4-6H2,2H3
InChIKeyRWKYGZILIGTTQS-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.45
Rot. Bonds4

About 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile

6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50888720) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
PubChem CID50888720
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CCO)c1O
InChIInChI=1S/C12H14N2O3/c1-3-4-9-8(2)10(7-13)12(17)14(5-6-15)11(9)16/h3,15-16H,1,4-6H2,2H3
InChIKeyRWKYGZILIGTTQS-UHFFFAOYSA-N
XLogP0.45
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888715
6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888845
5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 7741182
6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]pyridine-3-carbonitrile
CID 50884927
6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
CID 50884981
6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 1080092
1-ethyl-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 50888652
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
6-hydroxy-1,3-dimethyl-5-prop-2-enylpyrimidine-2,4-dione
CID 11557464
1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 91056744

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (CID 50888720) is 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is C=CCc1c(C)c(C#N)c(=O)n(CCO)c1O.
What is the InChIKey of 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is RWKYGZILIGTTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-4-9-8(2)10(7-13)12(17)14(5-6-15)11(9)16/h3,15-16H,1,4-6H2,2H3.
What are the key properties of 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 234.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50888720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).