3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile

C13H16N2O3 — CID 155234721

IUPAC3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile
SMILESCC1(C)COC(COc2cnccc2C#N)CO1
InChIInChI=1S/C13H16N2O3/c1-13(2)9-17-11(8-18-13)7-16-12-6-15-4-3-10(12)5-14/h3-4,6,11H,7-9H2,1-2H3
InChIKeyNDCWPOXMHQWBNS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.53
Rot. Bonds3

About 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile

3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile (PubChem CID 155234721) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile
PubChem CID155234721
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile
SMILESCC1(C)COC(COc2cnccc2C#N)CO1
InChIInChI=1S/C13H16N2O3/c1-13(2)9-17-11(8-18-13)7-16-12-6-15-4-3-10(12)5-14/h3-4,6,11H,7-9H2,1-2H3
InChIKeyNDCWPOXMHQWBNS-UHFFFAOYSA-N
XLogP1.53
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile?
The IUPAC name of 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile (CID 155234721) is 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile is CC1(C)COC(COc2cnccc2C#N)CO1.
What is the InChIKey of 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile?
The InChIKey is NDCWPOXMHQWBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2)9-17-11(8-18-13)7-16-12-6-15-4-3-10(12)5-14/h3-4,6,11H,7-9H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile?
3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 155234721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).