[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate

C21H19FN2O4 — CID 6512366

IUPAC[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
SMILESO=C(OC1/C(=C/c2ccccc2F)N2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)13-19-20(14-9-11-23(19)12-10-14)28-21(25)15-5-7-17(8-6-15)24(26)27/h1-8,13-14,20H,9-12H2/b19-13-
InChIKeyDSQVOWOSMHYSOX-UYRXBGFRSA-N
MW382.39 g/mol
LogP4.03
Rot. Bonds4

About [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate

[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate (PubChem CID 6512366) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
PubChem CID6512366
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
SMILESO=C(OC1/C(=C/c2ccccc2F)N2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)13-19-20(14-9-11-23(19)12-10-14)28-21(25)15-5-7-17(8-6-15)24(26)27/h1-8,13-14,20H,9-12H2/b19-13-
InChIKeyDSQVOWOSMHYSOX-UYRXBGFRSA-N
XLogP4.03
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate (CID 6512366) is [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate is O=C(OC1/C(=C/c2ccccc2F)N2CCC1CC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The InChIKey is DSQVOWOSMHYSOX-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)13-19-20(14-9-11-23(19)12-10-14)28-21(25)15-5-7-17(8-6-15)24(26)27/h1-8,13-14,20H,9-12H2/b19-13-.
What are the key properties of [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
[(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate has a molecular weight of 382.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 6512366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).