2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile

C12H16N2O3 — CID 18692812

IUPAC2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)n(CC(C)(C)CO)c(O)c1C#N
InChIInChI=1S/C12H16N2O3/c1-8-4-10(16)14(6-12(2,3)7-15)11(17)9(8)5-13/h4,15,17H,6-7H2,1-3H3
InChIKeyDDAHTHMQQMMGOQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.75
Rot. Bonds3

About 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile

2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 18692812) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID18692812
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)n(CC(C)(C)CO)c(O)c1C#N
InChIInChI=1S/C12H16N2O3/c1-8-4-10(16)14(6-12(2,3)7-15)11(17)9(8)5-13/h4,15,17H,6-7H2,1-3H3
InChIKeyDDAHTHMQQMMGOQ-UHFFFAOYSA-N
XLogP0.75
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 18692812) is 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile is Cc1cc(=O)n(CC(C)(C)CO)c(O)c1C#N.
What is the InChIKey of 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is DDAHTHMQQMMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-4-10(16)14(6-12(2,3)7-15)11(17)9(8)5-13/h4,15,17H,6-7H2,1-3H3.
What are the key properties of 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18692812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).