1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate

C14H18N2O4 — CID 67920658

IUPAC1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate
SMILESCC(O)(COc1ccccn1)Cn1ccccc1=O.O
InChIInChI=1S/C14H16N2O3.H2O/c1-14(18,10-16-9-5-3-7-13(16)17)11-19-12-6-2-4-8-15-12;/h2-9,18H,10-11H2,1H3;1H2
InChIKeyDTQXVGLGZSKRAD-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.25
Rot. Bonds5

About 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate

1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate (PubChem CID 67920658) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate
PubChem CID67920658
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate
SMILESCC(O)(COc1ccccn1)Cn1ccccc1=O.O
InChIInChI=1S/C14H16N2O3.H2O/c1-14(18,10-16-9-5-3-7-13(16)17)11-19-12-6-2-4-8-15-12;/h2-9,18H,10-11H2,1H3;1H2
InChIKeyDTQXVGLGZSKRAD-UHFFFAOYSA-N
XLogP0.25
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate (CID 67920658) is 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate is CC(O)(COc1ccccn1)Cn1ccccc1=O.O.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate?
The InChIKey is DTQXVGLGZSKRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.H2O/c1-14(18,10-16-9-5-3-7-13(16)17)11-19-12-6-2-4-8-15-12;/h2-9,18H,10-11H2,1H3;1H2.
What are the key properties of 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate?
1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate has a molecular weight of 278.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-3-pyridin-2-yloxypropyl)pyridin-2-one;hydrate is sourced from PubChem (CID 67920658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).