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

C11H14N2O — CID 89129772

IUPAC5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one
SMILESCN1CCC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H14N2O/c1-13-7-6-11(14)12-10-5-3-2-4-9(10)8-13/h2-5H,6-8H2,1H3,(H,12,14)
InChIKeyGIDKMVNBJQDILT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.46
Rot. Bonds

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

5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one (PubChem CID 89129772) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one.

Molecular Properties

Compound Name5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one
PubChem CID89129772
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one
SMILESCN1CCC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H14N2O/c1-13-7-6-11(14)12-10-5-3-2-4-9(10)8-13/h2-5H,6-8H2,1H3,(H,12,14)
InChIKeyGIDKMVNBJQDILT-UHFFFAOYSA-N
XLogP1.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one?
The IUPAC name of 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one (CID 89129772) is 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one.
What is the SMILES notation for 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one?
The canonical SMILES for 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one is CN1CCC(=O)Nc2ccccc2C1.
What is the InChIKey of 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one?
The InChIKey is GIDKMVNBJQDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-13-7-6-11(14)12-10-5-3-2-4-9(10)8-13/h2-5H,6-8H2,1H3,(H,12,14).
What are the key properties of 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one?
5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one has a molecular weight of 190.25 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one is sourced from PubChem (CID 89129772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).