(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C14H14BrNO — CID 703506

IUPAC(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2cccc(Br)c2)N2CCC1CC2
InChIInChI=1S/C14H14BrNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2/b13-9+
InChIKeyCYKPMYHINSDBBN-UKTHLTGXSA-N
MW292.18 g/mol
LogP3.08
Rot. Bonds1

About (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 703506) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID703506
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C\c2cccc(Br)c2)N2CCC1CC2
InChIInChI=1S/C14H14BrNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2/b13-9+
InChIKeyCYKPMYHINSDBBN-UKTHLTGXSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.08
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-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 703506) is (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C\c2cccc(Br)c2)N2CCC1CC2.
What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CYKPMYHINSDBBN-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H14BrNO/c15-12-3-1-2-10(8-12)9-13-14(17)11-4-6-16(13)7-5-11/h1-3,8-9,11H,4-7H2/b13-9+.
What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 292.18 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).