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

C11H14N2O — CID 117016011

IUPAC5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESCN1CCNCc2ccccc2C1=O
InChIInChI=1S/C11H14N2O/c1-13-7-6-12-8-9-4-2-3-5-10(9)11(13)14/h2-5,12H,6-8H2,1H3
InChIKeyVQIZBBSSAKMBTD-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.86
Rot. Bonds

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

5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (PubChem CID 117016011) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.

Molecular Properties

Compound Name5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
PubChem CID117016011
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
SMILESCN1CCNCc2ccccc2C1=O
InChIInChI=1S/C11H14N2O/c1-13-7-6-12-8-9-4-2-3-5-10(9)11(13)14/h2-5,12H,6-8H2,1H3
InChIKeyVQIZBBSSAKMBTD-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016035
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
5-(3-methoxypropyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016023
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016029
2,3-dihydro-1H-isoquinolin-4-one
CID 23008851
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
CID 161028556
1-oxo-3,4-dihydrophthalazine-2-carboxylic acid
CID 175924875
CID 167712207
CID 167712207
5-methyl-11,12-dihydrobenzo[c][1]benzazocin-6-one
CID 13447635
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
2-methylisoindole-1,3-dione;piperidine
CID 153376535

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The IUPAC name of 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one (CID 117016011) is 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one.
What is the SMILES notation for 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The canonical SMILES for 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is CN1CCNCc2ccccc2C1=O.
What is the InChIKey of 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
The InChIKey is VQIZBBSSAKMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-13-7-6-12-8-9-4-2-3-5-10(9)11(13)14/h2-5,12H,6-8H2,1H3.
What are the key properties of 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one?
5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one has a molecular weight of 190.25 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one is sourced from PubChem (CID 117016011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).