ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium

C13H24NORe- — CID 169246955

IUPACethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium
SMILESCC.CC(C)C1[N-]CC2CC=CCOC21.[Re]
InChIInChI=1S/C11H18NO.C2H6.Re/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11;1-2;/h3-4,8-11H,5-7H2,1-2H3;1-2H3;/q-1;;
InChIKeyBUDUFVFCVOQGFZ-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.38
Rot. Bonds1

About ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium

ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium (PubChem CID 169246955) has the molecular formula C13H24NORe- and a molecular weight of 396.55 g/mol. Its IUPAC name is ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium.

Molecular Properties

Compound Nameethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium
PubChem CID169246955
Molecular FormulaC13H24NORe-
Molecular Weight396.55 g/mol
Exact Mass397.14
IUPAC Nameethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium
SMILESCC.CC(C)C1[N-]CC2CC=CCOC21.[Re]
InChIInChI=1S/C11H18NO.C2H6.Re/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11;1-2;/h3-4,8-11H,5-7H2,1-2H3;1-2H3;/q-1;;
InChIKeyBUDUFVFCVOQGFZ-UHFFFAOYSA-N
XLogP3.38
TPSA23.33 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium 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 ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium?
The IUPAC name of ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium (CID 169246955) is ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium.
What is the SMILES notation for ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium?
The canonical SMILES for ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium is CC.CC(C)C1[N-]CC2CC=CCOC21.[Re].
What is the InChIKey of ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium?
The InChIKey is BUDUFVFCVOQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO.C2H6.Re/c1-8(2)10-11-9(7-12-10)5-3-4-6-13-11;1-2;/h3-4,8-11H,5-7H2,1-2H3;1-2H3;/q-1;;.
What are the key properties of ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium?
ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium has a molecular weight of 396.55 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium is sourced from PubChem (CID 169246955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).