(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine

C14H17N3O3 — CID 134093697

IUPAC(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine
SMILESO=[N+]([O-])c1ccc(CO/N=C2/CN3CCC2CC3)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)13-3-1-11(2-4-13)10-20-15-14-9-16-7-5-12(14)6-8-16/h1-4,12H,5-10H2/b15-14-
InChIKeyCTBINVHMTHLZMT-PFONDFGASA-N
MW275.31 g/mol
LogP2.19
Rot. Bonds4

About (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine

(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 134093697) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID134093697
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine
SMILESO=[N+]([O-])c1ccc(CO/N=C2/CN3CCC2CC3)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)13-3-1-11(2-4-13)10-20-15-14-9-16-7-5-12(14)6-8-16/h1-4,12H,5-10H2/b15-14-
InChIKeyCTBINVHMTHLZMT-PFONDFGASA-N
XLogP2.19
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

(3Z)-3-[2-(4-nitrophenyl)ethylidene]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 70471393
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(E)-5,6-dimethoxy-N-[(4-nitrophenyl)methoxy]-2,3-dihydroinden-1-imine
CID 87138614
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine (CID 134093697) is (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine is O=[N+]([O-])c1ccc(CO/N=C2/CN3CCC2CC3)cc1.
What is the InChIKey of (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is CTBINVHMTHLZMT-PFONDFGASA-N. The full InChI is InChI=1S/C14H17N3O3/c18-17(19)13-3-1-11(2-4-13)10-20-15-14-9-16-7-5-12(14)6-8-16/h1-4,12H,5-10H2/b15-14-.
What are the key properties of (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine?
(E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 275.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-nitrophenyl)methoxy]-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 134093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).