3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole

C6H9NO2 — CID 139450239

IUPAC3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole
SMILESC1=C2OCCOC2CN1
InChIInChI=1S/C6H9NO2/c1-2-9-6-4-7-3-5(6)8-1/h3,6-7H,1-2,4H2
InChIKeyPSXRYJVPEUCAET-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.15
Rot. Bonds

About 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole

3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole (PubChem CID 139450239) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole.

Molecular Properties

Compound Name3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole
PubChem CID139450239
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole
SMILESC1=C2OCCOC2CN1
InChIInChI=1S/C6H9NO2/c1-2-9-6-4-7-3-5(6)8-1/h3,6-7H,1-2,4H2
InChIKeyPSXRYJVPEUCAET-UHFFFAOYSA-N
XLogP-0.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The IUPAC name of 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole (CID 139450239) is 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole.
What is the SMILES notation for 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The canonical SMILES for 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole is C1=C2OCCOC2CN1.
What is the InChIKey of 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The InChIKey is PSXRYJVPEUCAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-9-6-4-7-3-5(6)8-1/h3,6-7H,1-2,4H2.
What are the key properties of 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole?
3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole has a molecular weight of 127.14 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole is sourced from PubChem (CID 139450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).