2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium

C11H20NO2Re- — CID 178169061

IUPAC2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium
SMILESCC.OCC1[N-]CC2CC=CCOC21.[Re]
InChIInChI=1S/C9H14NO2.C2H6.Re/c11-6-8-9-7(5-10-8)3-1-2-4-12-9;1-2;/h1-2,7-9,11H,3-6H2;1-2H3;/q-1;;
InChIKeyZRHYSSUINHJHHF-UHFFFAOYSA-N
MW384.49 g/mol
LogP1.72
Rot. Bonds1

About 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium

2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium (PubChem CID 178169061) has the molecular formula C11H20NO2Re- and a molecular weight of 384.49 g/mol. Its IUPAC name is 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium.

Molecular Properties

Compound Name2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium
PubChem CID178169061
Molecular FormulaC11H20NO2Re-
Molecular Weight384.49 g/mol
Exact Mass385.11
IUPAC Name2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium
SMILESCC.OCC1[N-]CC2CC=CCOC21.[Re]
InChIInChI=1S/C9H14NO2.C2H6.Re/c11-6-8-9-7(5-10-8)3-1-2-4-12-9;1-2;/h1-2,7-9,11H,3-6H2;1-2H3;/q-1;;
InChIKeyZRHYSSUINHJHHF-UHFFFAOYSA-N
XLogP1.72
TPSA43.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium with MolForge

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Related Compounds

Ethane;8-propan-2-yl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-ide;rhenium
CID 169246955
5,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrol-8-ylmethanol
CID 178169062
2,5,6,6a,7,8,9,9a-Octahydrooxocino[2,3-c]pyrrol-9-ylmethanol;ethane
CID 178169071
2,5,6,6a,7,8,9,9a-Octahydrooxocino[2,3-c]pyrrol-9-ylmethanol
CID 178169072

Frequently Asked Questions

What is the IUPAC name of 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium?
The IUPAC name of 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium (CID 178169061) is 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium.
What is the SMILES notation for 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium?
The canonical SMILES for 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium is CC.OCC1[N-]CC2CC=CCOC21.[Re].
What is the InChIKey of 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium?
The InChIKey is ZRHYSSUINHJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2.C2H6.Re/c11-6-8-9-7(5-10-8)3-1-2-4-12-9;1-2;/h1-2,7-9,11H,3-6H2;1-2H3;/q-1;;.
What are the key properties of 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium?
2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium has a molecular weight of 384.49 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrol-7-id-8-ylmethanol;ethane;rhenium is sourced from PubChem (CID 178169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).