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

C13H13NO2 — CID 14024159

IUPAC1-(1,4-dioxan-2-yl)isoquinoline
SMILESc1ccc2c(C3COCCO3)nccc2c1
InChIInChI=1S/C13H13NO2/c1-2-4-11-10(3-1)5-6-14-13(11)12-9-15-7-8-16-12/h1-6,12H,7-9H2
InChIKeyAFTVUYZYRVCEFD-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.32
Rot. Bonds1

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

1-(1,4-dioxan-2-yl)isoquinoline (PubChem CID 14024159) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)isoquinoline
PubChem CID14024159
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(1,4-dioxan-2-yl)isoquinoline
SMILESc1ccc2c(C3COCCO3)nccc2c1
InChIInChI=1S/C13H13NO2/c1-2-4-11-10(3-1)5-6-14-13(11)12-9-15-7-8-16-12/h1-6,12H,7-9H2
InChIKeyAFTVUYZYRVCEFD-UHFFFAOYSA-N
XLogP2.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)isoquinoline?
The IUPAC name of 1-(1,4-dioxan-2-yl)isoquinoline (CID 14024159) is 1-(1,4-dioxan-2-yl)isoquinoline.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)isoquinoline?
The canonical SMILES for 1-(1,4-dioxan-2-yl)isoquinoline is c1ccc2c(C3COCCO3)nccc2c1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)isoquinoline?
The InChIKey is AFTVUYZYRVCEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-4-11-10(3-1)5-6-14-13(11)12-9-15-7-8-16-12/h1-6,12H,7-9H2.
What are the key properties of 1-(1,4-dioxan-2-yl)isoquinoline?
1-(1,4-dioxan-2-yl)isoquinoline has a molecular weight of 215.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)isoquinoline is sourced from PubChem (CID 14024159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).