(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

C14H15Cl2NO — CID 146050886

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2
InChIInChI=1S/C14H14ClNO.ClH/c15-12-4-2-1-3-11(12)9-13-14(17)10-5-7-16(13)8-6-10;/h1-4,9-10H,5-8H2;1H/b13-9-;
InChIKeyDNJOTNXYSSEIAP-CHHCPSLASA-N
MW284.19 g/mol
LogP3.40
Rot. Bonds1

About (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (PubChem CID 146050886) has the molecular formula C14H15Cl2NO and a molecular weight of 284.19 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
PubChem CID146050886
Molecular FormulaC14H15Cl2NO
Molecular Weight284.19 g/mol
Exact Mass283.05
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2
InChIInChI=1S/C14H14ClNO.ClH/c15-12-4-2-1-3-11(12)9-13-14(17)10-5-7-16(13)8-6-10;/h1-4,9-10H,5-8H2;1H/b13-9-;
InChIKeyDNJOTNXYSSEIAP-CHHCPSLASA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.40
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
2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2908463
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
[2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydrazine
CID 4164324
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
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
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703506
(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1488668

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (CID 146050886) is (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is Cl.O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The InChIKey is DNJOTNXYSSEIAP-CHHCPSLASA-N. The full InChI is InChI=1S/C14H14ClNO.ClH/c15-12-4-2-1-3-11(12)9-13-14(17)10-5-7-16(13)8-6-10;/h1-4,9-10H,5-8H2;1H/b13-9-;.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride has a molecular weight of 284.19 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is sourced from PubChem (CID 146050886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).