(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

C18H17NO — CID 695478

IUPAC(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2cccc3ccccc23)N2CCC1CC2
InChIInChI=1S/C18H17NO/c20-18-14-8-10-19(11-9-14)17(18)12-15-6-3-5-13-4-1-2-7-16(13)15/h1-7,12,14H,8-11H2/b17-12+
InChIKeyAJHSKARRJJFMLZ-SFQUDFHCSA-N
MW263.34 g/mol
LogP3.48
Rot. Bonds1

About (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 695478) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID695478
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2cccc3ccccc23)N2CCC1CC2
InChIInChI=1S/C18H17NO/c20-18-14-8-10-19(11-9-14)17(18)12-15-6-3-5-13-4-1-2-7-16(13)15/h1-7,12,14H,8-11H2/b17-12+
InChIKeyAJHSKARRJJFMLZ-SFQUDFHCSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.48
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-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (CID 695478) is (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C\c2cccc3ccccc23)N2CCC1CC2.
What is the InChIKey of (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is AJHSKARRJJFMLZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H17NO/c20-18-14-8-10-19(11-9-14)17(18)12-15-6-3-5-13-4-1-2-7-16(13)15/h1-7,12,14H,8-11H2/b17-12+.
What are the key properties of (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 263.34 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 695478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).