6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline

C14H18ClNO2 — CID 116995853

IUPAC6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESCN1CCc2cc3c(cc2C1CCCl)OCCO3
InChIInChI=1S/C14H18ClNO2/c1-16-5-3-10-8-13-14(18-7-6-17-13)9-11(10)12(16)2-4-15/h8-9,12H,2-7H2,1H3
InChIKeyVTKPBQHLXKOECH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.62
Rot. Bonds2

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

6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (PubChem CID 116995853) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.

Molecular Properties

Compound Name6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
PubChem CID116995853
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
SMILESCN1CCc2cc3c(cc2C1CCCl)OCCO3
InChIInChI=1S/C14H18ClNO2/c1-16-5-3-10-8-13-14(18-7-6-17-13)9-11(10)12(16)2-4-15/h8-9,12H,2-7H2,1H3
InChIKeyVTKPBQHLXKOECH-UHFFFAOYSA-N
XLogP2.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The IUPAC name of 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline (CID 116995853) is 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline.
What is the SMILES notation for 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The canonical SMILES for 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is CN1CCc2cc3c(cc2C1CCCl)OCCO3.
What is the InChIKey of 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
The InChIKey is VTKPBQHLXKOECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16-5-3-10-8-13-14(18-7-6-17-13)9-11(10)12(16)2-4-15/h8-9,12H,2-7H2,1H3.
What are the key properties of 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline?
6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline has a molecular weight of 267.76 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-7-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline is sourced from PubChem (CID 116995853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).