(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C15H16ClNO3 — CID 110538919

IUPAC(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(/C=C2/C(=O)C3CCN2CC3)cc(Cl)c1O
InChIInChI=1S/C15H16ClNO3/c1-20-13-8-9(6-11(16)15(13)19)7-12-14(18)10-2-4-17(12)5-3-10/h6-8,10,19H,2-5H2,1H3/b12-7-
InChIKeyOQVTYTGFIIHDMG-GHXNOFRVSA-N
MW293.75 g/mol
LogP2.69
Rot. Bonds2

About (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110538919) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110538919
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(/C=C2/C(=O)C3CCN2CC3)cc(Cl)c1O
InChIInChI=1S/C15H16ClNO3/c1-20-13-8-9(6-11(16)15(13)19)7-12-14(18)10-2-4-17(12)5-3-10/h6-8,10,19H,2-5H2,1H3/b12-7-
InChIKeyOQVTYTGFIIHDMG-GHXNOFRVSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(1R,2R,6S,7R)-4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137140711
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57256217
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126062209
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088794
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218992
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218994
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110538919) is (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1cc(/C=C2/C(=O)C3CCN2CC3)cc(Cl)c1O.
What is the InChIKey of (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is OQVTYTGFIIHDMG-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-20-13-8-9(6-11(16)15(13)19)7-12-14(18)10-2-4-17(12)5-3-10/h6-8,10,19H,2-5H2,1H3/b12-7-.
What are the key properties of (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 293.75 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).