(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C17H20BrNO2 — CID 110535843

IUPAC(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(C)Oc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-11(2)21-16-4-3-12(9-14(16)18)10-15-17(20)13-5-7-19(15)8-6-13/h3-4,9-11,13H,5-8H2,1-2H3/b15-10-
InChIKeyUKFLXEJAEGSMJE-GDNBJRDFSA-N
MW350.26 g/mol
LogP3.87
Rot. Bonds3

About (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110535843) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110535843
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(C)Oc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-11(2)21-16-4-3-12(9-14(16)18)10-15-17(20)13-5-7-19(15)8-6-13/h3-4,9-11,13H,5-8H2,1-2H3/b15-10-
InChIKeyUKFLXEJAEGSMJE-GDNBJRDFSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126174137
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301053
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538919
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323571
2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57015859
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253833
2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
CID 2952759

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110535843) is (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CC(C)Oc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1Br.
What is the InChIKey of (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is UKFLXEJAEGSMJE-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11(2)21-16-4-3-12(9-14(16)18)10-15-17(20)13-5-7-19(15)8-6-13/h3-4,9-11,13H,5-8H2,1-2H3/b15-10-.
What are the key properties of (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 350.26 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110535843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).