5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol

C9H15NO2 — CID 178169062

IUPAC5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol
SMILESOCC1NCC2CC=CCOC21
InChIInChI=1S/C9H15NO2/c11-6-8-9-7(5-10-8)3-1-2-4-12-9/h1-2,7-11H,3-6H2
InChIKeyXYXCGSALFHOCBD-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.09
Rot. Bonds1

About 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol

5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol (PubChem CID 178169062) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol.

Molecular Properties

Compound Name5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol
PubChem CID178169062
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol
SMILESOCC1NCC2CC=CCOC21
InChIInChI=1S/C9H15NO2/c11-6-8-9-7(5-10-8)3-1-2-4-12-9/h1-2,7-11H,3-6H2
InChIKeyXYXCGSALFHOCBD-UHFFFAOYSA-N
XLogP-0.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol?
The IUPAC name of 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol (CID 178169062) is 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol.
What is the SMILES notation for 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol?
The canonical SMILES for 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol is OCC1NCC2CC=CCOC21.
What is the InChIKey of 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol?
The InChIKey is XYXCGSALFHOCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-6-8-9-7(5-10-8)3-1-2-4-12-9/h1-2,7-11H,3-6H2.
What are the key properties of 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol?
5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol has a molecular weight of 169.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol is sourced from PubChem (CID 178169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).