(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C16H18N2O4 — CID 110538486

IUPAC(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-2-22-15-4-3-11(9-13(15)18(20)21)10-14-16(19)12-5-7-17(14)8-6-12/h3-4,9-10,12H,2,5-8H2,1H3/b14-10-
InChIKeyWUOLEYRQKOQNSL-UVTDQMKNSA-N
MW302.33 g/mol
LogP2.63
Rot. Bonds4

About (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110538486) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110538486
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-2-22-15-4-3-11(9-13(15)18(20)21)10-14-16(19)12-5-7-17(14)8-6-12/h3-4,9-10,12H,2,5-8H2,1H3/b14-10-
InChIKeyWUOLEYRQKOQNSL-UVTDQMKNSA-N
XLogP2.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2Z,3R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7374948
2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 2976646
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110538486) is (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is WUOLEYRQKOQNSL-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-22-15-4-3-11(9-13(15)18(20)21)10-14-16(19)12-5-7-17(14)8-6-12/h3-4,9-10,12H,2,5-8H2,1H3/b14-10-.
What are the key properties of (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 302.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110538486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).