(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

C15H18N2O2 — CID 6053750

IUPAC(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1
InChIInChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/b14-10+,16-15+
InChIKeyGPVWFCAJCLWTPF-MQIHADEYSA-N
MW258.32 g/mol
LogP2.59
Rot. Bonds2

About (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 6053750) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID6053750
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1
InChIInChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/b14-10+,16-15+
InChIKeyGPVWFCAJCLWTPF-MQIHADEYSA-N
XLogP2.59
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,3E)-2-(2-methoxybenzylidene)quinuclidin-3-one oxime
CID 5728422
(E)-2-(2-methoxybenzyl)quinuclidin-3-one oxime hydrochloride
CID 5728437
(3E)-3-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octane
CID 16725873
2-(4-Hydroxybenzylidene)quinuclidin-3-one oxime
CID 135466627
2-(4-Methoxybenzylidene)quinuclidin-3-one oxime
CID 56642856
2-(4-Methoxybenzyl)-1-azabicyclo[2.2.2]octane
CID 3262926
(NZ)-N-[2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine;hydrochloride
CID 6509462
2-(3-Hydroxy-benzylidene)-1-aza-bicyclo[2.2.2]octan-3-one oxime
CID 9603812
3-[(3-Hydroxyimino-1-azabicyclo[2.2.2]octan-2-ylidene)methyl]phenol
CID 614944
(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 5749292
2-(2'-Methoxyphenyl)methylene-3-quinuclidone oxime hydrochloride
CID 129788827
(NE)-N-[2-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
CID 6284102

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 6053750) is (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is COc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1.
What is the InChIKey of (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is GPVWFCAJCLWTPF-MQIHADEYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/b14-10+,16-15+.
What are the key properties of (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
(NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 258.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2E)-2-[(4-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 6053750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).