ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

C9H16N2O2 — CID 118460798

IUPACethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESCCOC(=O)N1C/C=C\CNCC1
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)11-7-4-3-5-10-6-8-11/h3-4,10H,2,5-8H2,1H3/b4-3-
InChIKeyIHKUEHQKJKIPFK-ARJAWSKDSA-N
MW184.24 g/mol
LogP0.60
Rot. Bonds1

About ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (PubChem CID 118460798) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.

Molecular Properties

Compound Nameethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
PubChem CID118460798
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESCCOC(=O)N1C/C=C\CNCC1
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)11-7-4-3-5-10-6-8-11/h3-4,10H,2,5-8H2,1H3/b4-3-
InChIKeyIHKUEHQKJKIPFK-ARJAWSKDSA-N
XLogP0.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate 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 ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The IUPAC name of ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (CID 118460798) is ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.
What is the SMILES notation for ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The canonical SMILES for ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is CCOC(=O)N1C/C=C\CNCC1.
What is the InChIKey of ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The InChIKey is IHKUEHQKJKIPFK-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)11-7-4-3-5-10-6-8-11/h3-4,10H,2,5-8H2,1H3/b4-3-.
What are the key properties of ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is sourced from PubChem (CID 118460798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).