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

C13H16N2O3 — CID 50888845

IUPAC6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CC(C)O)c1O
InChIInChI=1S/C13H16N2O3/c1-4-5-10-9(3)11(6-14)13(18)15(12(10)17)7-8(2)16/h4,8,16-17H,1,5,7H2,2-3H3
InChIKeyOWPINCTYPSQKCL-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.84
Rot. Bonds4

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

6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50888845) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
PubChem CID50888845
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CC(C)O)c1O
InChIInChI=1S/C13H16N2O3/c1-4-5-10-9(3)11(6-14)13(18)15(12(10)17)7-8(2)16/h4,8,16-17H,1,5,7H2,2-3H3
InChIKeyOWPINCTYPSQKCL-UHFFFAOYSA-N
XLogP0.84
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.84
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-hydroxyethyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
CID 50888720
6-hydroxy-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]-1-prop-2-enylpyridine-3-carbonitrile
CID 50884981
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116072
6-hydroxy-4-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 1080092
6-hydroxy-4-methyl-5-(3-methylbutanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116073
1-(2-hydroxypropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 70008029
1-ethyl-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 50888652
5-benzoyl-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115599
6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-[(N-phenylanilino)methyl]pyridine-3-carbonitrile
CID 50884927
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043
5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116005

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (CID 50888845) is 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is C=CCc1c(C)c(C#N)c(=O)n(CC(C)O)c1O.
What is the InChIKey of 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is OWPINCTYPSQKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-5-10-9(3)11(6-14)13(18)15(12(10)17)7-8(2)16/h4,8,16-17H,1,5,7H2,2-3H3.
What are the key properties of 6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?
6-hydroxy-1-(2-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 248.28 g/mol, XLogP of 0.84, 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-hydroxypropyl)-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50888845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).