4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile

C13H16N2O3 — CID 103348706

IUPAC4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCOCC2)n1
InChIInChI=1S/C13H16N2O3/c1-17-11-4-2-3-10(15-11)12(16)13(9-14)5-7-18-8-6-13/h2-4,12,16H,5-8H2,1H3
InChIKeyCPKWXFZWOTYALI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.44
Rot. Bonds3

About 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile

4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile (PubChem CID 103348706) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
PubChem CID103348706
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCOCC2)n1
InChIInChI=1S/C13H16N2O3/c1-17-11-4-2-3-10(15-11)12(16)13(9-14)5-7-18-8-6-13/h2-4,12,16H,5-8H2,1H3
InChIKeyCPKWXFZWOTYALI-UHFFFAOYSA-N
XLogP1.44
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile (CID 103348706) is 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile is COc1cccc(C(O)C2(C#N)CCOCC2)n1.
What is the InChIKey of 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile?
The InChIKey is CPKWXFZWOTYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-11-4-2-3-10(15-11)12(16)13(9-14)5-7-18-8-6-13/h2-4,12,16H,5-8H2,1H3.
What are the key properties of 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile?
4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(6-methoxy-2-pyridinyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 103348706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).