2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C14H13Cl2NO — CID 2908463

IUPAC2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cccc(Cl)c2Cl)N2CCC1CC2
InChIInChI=1S/C14H13Cl2NO/c15-11-3-1-2-10(13(11)16)8-12-14(18)9-4-6-17(12)7-5-9/h1-3,8-9H,4-7H2
InChIKeyFDHVPIOJIPGSCQ-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.63
Rot. Bonds1

About 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 2908463) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID2908463
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cccc(Cl)c2Cl)N2CCC1CC2
InChIInChI=1S/C14H13Cl2NO/c15-11-3-1-2-10(13(11)16)8-12-14(18)9-4-6-17(12)7-5-9/h1-3,8-9H,4-7H2
InChIKeyFDHVPIOJIPGSCQ-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.63
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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Related Compounds

(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
[2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydrazine
CID 4164324
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 2908463) is 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1C(=Cc2cccc(Cl)c2Cl)N2CCC1CC2.
What is the InChIKey of 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FDHVPIOJIPGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c15-11-3-1-2-10(13(11)16)8-12-14(18)9-4-6-17(12)7-5-9/h1-3,8-9H,4-7H2.
What are the key properties of 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 282.17 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 2908463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).