2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one

C14H15NO — CID 59730616

IUPAC2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
SMILESC=C1CC2CC1N(Cc1ccccc1)C2=O
InChIInChI=1S/C14H15NO/c1-10-7-12-8-13(10)15(14(12)16)9-11-5-3-2-4-6-11/h2-6,12-13H,1,7-9H2
InChIKeyUFLUMCWJGPSZFY-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.36
Rot. Bonds2

About 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one

2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 59730616) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID59730616
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
SMILESC=C1CC2CC1N(Cc1ccccc1)C2=O
InChIInChI=1S/C14H15NO/c1-10-7-12-8-13(10)15(14(12)16)9-11-5-3-2-4-6-11/h2-6,12-13H,1,7-9H2
InChIKeyUFLUMCWJGPSZFY-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
CID 139193112
3-benzyl-4-hydroxy-3-azabicyclo[3.2.1]octan-2-one
CID 139809899
1-benzyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 134841606
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
CID 131863341
1-benzyl-5-methyl-3-methylidenepyrrolidin-2-one
CID 19068314
1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one (CID 59730616) is 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one is C=C1CC2CC1N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is UFLUMCWJGPSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-7-12-8-13(10)15(14(12)16)9-11-5-3-2-4-6-11/h2-6,12-13H,1,7-9H2.
What are the key properties of 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one?
2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 213.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 59730616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).