3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one

C8H14N2O — CID 20527013

IUPAC3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
SMILESCCC1CNC(=O)CC/C=N\1
InChIInChI=1S/C8H14N2O/c1-2-7-6-10-8(11)4-3-5-9-7/h5,7H,2-4,6H2,1H3,(H,10,11)/b9-5-
InChIKeyXHBYPLJNGARAAN-UITAMQMPSA-N
MW154.21 g/mol
LogP0.75
Rot. Bonds1

About 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one

3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one (PubChem CID 20527013) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one.

Molecular Properties

Compound Name3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
PubChem CID20527013
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
SMILESCCC1CNC(=O)CC/C=N\1
InChIInChI=1S/C8H14N2O/c1-2-7-6-10-8(11)4-3-5-9-7/h5,7H,2-4,6H2,1H3,(H,10,11)/b9-5-
InChIKeyXHBYPLJNGARAAN-UITAMQMPSA-N
XLogP0.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The IUPAC name of 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one (CID 20527013) is 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one.
What is the SMILES notation for 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The canonical SMILES for 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one is CCC1CNC(=O)CC/C=N\1.
What is the InChIKey of 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The InChIKey is XHBYPLJNGARAAN-UITAMQMPSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-7-6-10-8(11)4-3-5-9-7/h5,7H,2-4,6H2,1H3,(H,10,11)/b9-5-.
What are the key properties of 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one has a molecular weight of 154.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one is sourced from PubChem (CID 20527013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).