2-(1,4-dioxan-2-yl)-1,4-dihydropyridine

C9H13NO2 — CID 173191626

IUPAC2-(1,4-dioxan-2-yl)-1,4-dihydropyridine
SMILESC1=CNC(C2COCCO2)=CC1
InChIInChI=1S/C9H13NO2/c1-2-4-10-8(3-1)9-7-11-5-6-12-9/h2-4,9-10H,1,5-7H2
InChIKeyLZIOBKMQODLIOQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds1

About 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine

2-(1,4-dioxan-2-yl)-1,4-dihydropyridine (PubChem CID 173191626) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-1,4-dihydropyridine
PubChem CID173191626
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(1,4-dioxan-2-yl)-1,4-dihydropyridine
SMILESC1=CNC(C2COCCO2)=CC1
InChIInChI=1S/C9H13NO2/c1-2-4-10-8(3-1)9-7-11-5-6-12-9/h2-4,9-10H,1,5-7H2
InChIKeyLZIOBKMQODLIOQ-UHFFFAOYSA-N
XLogP0.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine?
The IUPAC name of 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine (CID 173191626) is 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine is C1=CNC(C2COCCO2)=CC1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine?
The InChIKey is LZIOBKMQODLIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-10-8(3-1)9-7-11-5-6-12-9/h2-4,9-10H,1,5-7H2.
What are the key properties of 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine?
2-(1,4-dioxan-2-yl)-1,4-dihydropyridine has a molecular weight of 167.21 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-1,4-dihydropyridine is sourced from PubChem (CID 173191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).