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

C14H16N2O — CID 6326531

IUPAC(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C\c2ccccc2)/N2CCC/1CC2
InChIInChI=1S/C14H16N2O/c17-15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,17H,6-9H2/b13-10+,15-14+
InChIKeyHRIJKLAHYFFWJZ-HFEXRDJISA-N
MW228.30 g/mol
LogP2.58
Rot. Bonds1

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

(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 6326531) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID6326531
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C\c2ccccc2)/N2CCC/1CC2
InChIInChI=1S/C14H16N2O/c17-15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,17H,6-9H2/b13-10+,15-14+
InChIKeyHRIJKLAHYFFWJZ-HFEXRDJISA-N
XLogP2.58
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 6326531) is (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is O/N=C1C(=C\c2ccccc2)/N2CCC/1CC2.
What is the InChIKey of (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is HRIJKLAHYFFWJZ-HFEXRDJISA-N. The full InChI is InChI=1S/C14H16N2O/c17-15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,17H,6-9H2/b13-10+,15-14+.
What are the key properties of (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 228.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 6326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).