3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile

C15H18N2O2 — CID 116995868

IUPAC3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
SMILESCN1CCc2cc3c(cc2C1CCC#N)OCCO3
InChIInChI=1S/C15H18N2O2/c1-17-6-4-11-9-14-15(19-8-7-18-14)10-12(11)13(17)3-2-5-16/h9-10,13H,2-4,6-8H2,1H3
InChIKeyOZJNQGAYIJHEON-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.29
Rot. Bonds2

About 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile

3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile (PubChem CID 116995868) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
PubChem CID116995868
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile
SMILESCN1CCc2cc3c(cc2C1CCC#N)OCCO3
InChIInChI=1S/C15H18N2O2/c1-17-6-4-11-9-14-15(19-8-7-18-14)10-12(11)13(17)3-2-5-16/h9-10,13H,2-4,6-8H2,1H3
InChIKeyOZJNQGAYIJHEON-UHFFFAOYSA-N
XLogP2.29
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile?
The IUPAC name of 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile (CID 116995868) is 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile.
What is the SMILES notation for 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile?
The canonical SMILES for 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile is CN1CCc2cc3c(cc2C1CCC#N)OCCO3.
What is the InChIKey of 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile?
The InChIKey is OZJNQGAYIJHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17-6-4-11-9-14-15(19-8-7-18-14)10-12(11)13(17)3-2-5-16/h9-10,13H,2-4,6-8H2,1H3.
What are the key properties of 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile?
3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile has a molecular weight of 258.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl)propanenitrile is sourced from PubChem (CID 116995868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).