5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one

C12H16N2O — CID 134786768

IUPAC5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
SMILESCCN1Cc2ccccc2NCCC1=O
InChIInChI=1S/C12H16N2O/c1-2-14-9-10-5-3-4-6-11(10)13-8-7-12(14)15/h3-6,13H,2,7-9H2,1H3
InChIKeyWFJMYKTVJQOYMQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.85
Rot. Bonds1

About 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one

5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one (PubChem CID 134786768) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
PubChem CID134786768
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
SMILESCCN1Cc2ccccc2NCCC1=O
InChIInChI=1S/C12H16N2O/c1-2-14-9-10-5-3-4-6-11(10)13-8-7-12(14)15/h3-6,13H,2,7-9H2,1H3
InChIKeyWFJMYKTVJQOYMQ-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one?
The IUPAC name of 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one (CID 134786768) is 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one is CCN1Cc2ccccc2NCCC1=O.
What is the InChIKey of 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one?
The InChIKey is WFJMYKTVJQOYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-14-9-10-5-3-4-6-11(10)13-8-7-12(14)15/h3-6,13H,2,7-9H2,1H3.
What are the key properties of 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one?
5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one has a molecular weight of 204.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134786768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).