8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole

C11H19NO — CID 169246956

IUPAC8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole
SMILESCC(C)C1NCC2CC=CCOC21
InChIInChI=1S/C11H19NO/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11/h3-4,8-12H,5-7H2,1-2H3
InChIKeyWEXQHGAXZZNKSK-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.58
Rot. Bonds1

About 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole

8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole (PubChem CID 169246956) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole.

Molecular Properties

Compound Name8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole
PubChem CID169246956
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole
SMILESCC(C)C1NCC2CC=CCOC21
InChIInChI=1S/C11H19NO/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11/h3-4,8-12H,5-7H2,1-2H3
InChIKeyWEXQHGAXZZNKSK-UHFFFAOYSA-N
XLogP1.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole?
The IUPAC name of 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole (CID 169246956) is 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole.
What is the SMILES notation for 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole?
The canonical SMILES for 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole is CC(C)C1NCC2CC=CCOC21.
What is the InChIKey of 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole?
The InChIKey is WEXQHGAXZZNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11/h3-4,8-12H,5-7H2,1-2H3.
What are the key properties of 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole?
8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole has a molecular weight of 181.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole is sourced from PubChem (CID 169246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).