(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

C14H16ClNO — CID 54606660

IUPAC(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)N2CCC1CC2
InChIInChI=1S/C14H15NO.ClH/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;/h1-5,10,12H,6-9H2;1H/b13-10+;
InChIKeyUJCUDZDDGOUINP-RSGUCCNWSA-N
MW249.74 g/mol
LogP2.74
Rot. Bonds1

About (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (PubChem CID 54606660) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
PubChem CID54606660
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)N2CCC1CC2
InChIInChI=1S/C14H15NO.ClH/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;/h1-5,10,12H,6-9H2;1H/b13-10+;
InChIKeyUJCUDZDDGOUINP-RSGUCCNWSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.74
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 (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The IUPAC name of (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (CID 54606660) is (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.
What is the SMILES notation for (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The canonical SMILES for (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is Cl.O=C1/C(=C\c2ccccc2)N2CCC1CC2.
What is the InChIKey of (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The InChIKey is UJCUDZDDGOUINP-RSGUCCNWSA-N. The full InChI is InChI=1S/C14H15NO.ClH/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;/h1-5,10,12H,6-9H2;1H/b13-10+;.
What are the key properties of (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride has a molecular weight of 249.74 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is sourced from PubChem (CID 54606660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).