2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol

C15H18N2O4 — CID 2976646

IUPAC2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(C=C2C(O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-21-14-3-2-10(8-12(14)17(19)20)9-13-15(18)11-4-6-16(13)7-5-11/h2-3,8-9,11,15,18H,4-7H2,1H3
InChIKeyLAZPCIJLAUPZMJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.03
Rot. Bonds3

About 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol

2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 2976646) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID2976646
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(C=C2C(O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-21-14-3-2-10(8-12(14)17(19)20)9-13-15(18)11-4-6-16(13)7-5-11/h2-3,8-9,11,15,18H,4-7H2,1H3
InChIKeyLAZPCIJLAUPZMJ-UHFFFAOYSA-N
XLogP2.03
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7374948
4-methoxy-3-nitrobenzaldehyde
CID 700608
(2Z,3S)-2-[(3,4-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7394316
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
(2Z,3R)-2-[(3-methylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 7394213
(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538486
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol (CID 2976646) is 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol is COc1ccc(C=C2C(O)C3CCN2CC3)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is LAZPCIJLAUPZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-14-3-2-10(8-12(14)17(19)20)9-13-15(18)11-4-6-16(13)7-5-11/h2-3,8-9,11,15,18H,4-7H2,1H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol?
2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 290.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 2976646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).