2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one

C13H13NO — CID 54069324

IUPAC2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C(=Cc2ccccc2)N2CCC1C2
InChIInChI=1S/C13H13NO/c15-13-11-6-7-14(9-11)12(13)8-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2
InChIKeyMFGNQJGKPAWWDO-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.93
Rot. Bonds1

About 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one

2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one (PubChem CID 54069324) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
PubChem CID54069324
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C(=Cc2ccccc2)N2CCC1C2
InChIInChI=1S/C13H13NO/c15-13-11-6-7-14(9-11)12(13)8-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2
InChIKeyMFGNQJGKPAWWDO-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one (CID 54069324) is 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one is O=C1C(=Cc2ccccc2)N2CCC1C2.
What is the InChIKey of 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is MFGNQJGKPAWWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c15-13-11-6-7-14(9-11)12(13)8-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2.
What are the key properties of 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one?
2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 199.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 54069324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).