(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride

C15H19ClN2O2 — CID 70471393

IUPAC(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C/C=C2\CN3CCC2CC3)cc1
InChIInChI=1S/C15H18N2O2.ClH/c18-17(19)15-5-2-12(3-6-15)1-4-14-11-16-9-7-13(14)8-10-16;/h2-6,13H,1,7-11H2;1H/b14-4+;
InChIKeyNEXQJEBQPMMMOJ-BIZGWHPPSA-N
MW294.78 g/mol
LogP3.21
Rot. Bonds3

About (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride

(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 70471393) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID70471393
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C/C=C2\CN3CCC2CC3)cc1
InChIInChI=1S/C15H18N2O2.ClH/c18-17(19)15-5-2-12(3-6-15)1-4-14-11-16-9-7-13(14)8-10-16;/h2-6,13H,1,7-11H2;1H/b14-4+;
InChIKeyNEXQJEBQPMMMOJ-BIZGWHPPSA-N
XLogP3.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine
CID 134093697
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
azane;1-ethyl-4-nitrobenzene
CID 19043225
(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
CID 19092266
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride (CID 70471393) is (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride is Cl.O=[N+]([O-])c1ccc(C/C=C2\CN3CCC2CC3)cc1.
What is the InChIKey of (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is NEXQJEBQPMMMOJ-BIZGWHPPSA-N. The full InChI is InChI=1S/C15H18N2O2.ClH/c18-17(19)15-5-2-12(3-6-15)1-4-14-11-16-9-7-13(14)8-10-16;/h2-6,13H,1,7-11H2;1H/b14-4+;.
What are the key properties of (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride?
(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 70471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).