3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one

C12H14N2O — CID 84776854

IUPAC3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESCc1ccccc1N1CC2CC(N2)C1=O
InChIInChI=1S/C12H14N2O/c1-8-4-2-3-5-11(8)14-7-9-6-10(13-9)12(14)15/h2-5,9-10,13H,6-7H2,1H3
InChIKeySTXBAVBNMHJSFM-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.07
Rot. Bonds1

About 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one

3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one (PubChem CID 84776854) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
PubChem CID84776854
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
SMILESCc1ccccc1N1CC2CC(N2)C1=O
InChIInChI=1S/C12H14N2O/c1-8-4-2-3-5-11(8)14-7-9-6-10(13-9)12(14)15/h2-5,9-10,13H,6-7H2,1H3
InChIKeySTXBAVBNMHJSFM-UHFFFAOYSA-N
XLogP1.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795286
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
3-(2-methylphenyl)-6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-2-one
CID 84804073
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
3-acetyl-1-(2-methylphenyl)pyrrolidine-2,4-dione
CID 67764530
1-(2-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64959453
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 4152786
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one (CID 84776854) is 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one is Cc1ccccc1N1CC2CC(N2)C1=O.
What is the InChIKey of 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one?
The InChIKey is STXBAVBNMHJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-2-3-5-11(8)14-7-9-6-10(13-9)12(14)15/h2-5,9-10,13H,6-7H2,1H3.
What are the key properties of 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one?
3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one has a molecular weight of 202.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84776854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).