N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide

C13H15N3O — CID 70690109

IUPACN-tert-butyl-1-quinoxalin-2-ylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cnc2ccccc2n1
InChIInChI=1S/C13H15N3O/c1-13(2,3)16(17)9-10-8-14-11-6-4-5-7-12(11)15-10/h4-9H,1-3H3/b16-9-
InChIKeyQGUXKOQDVGSPGU-SXGWCWSVSA-N
MW229.28 g/mol
LogP2.36
Rot. Bonds1

About N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide

N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide (PubChem CID 70690109) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-quinoxalin-2-ylmethanimine oxide
PubChem CID70690109
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-tert-butyl-1-quinoxalin-2-ylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cnc2ccccc2n1
InChIInChI=1S/C13H15N3O/c1-13(2,3)16(17)9-10-8-14-11-6-4-5-7-12(11)15-10/h4-9H,1-3H3/b16-9-
InChIKeyQGUXKOQDVGSPGU-SXGWCWSVSA-N
XLogP2.36
TPSA51.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide?
The IUPAC name of N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide (CID 70690109) is N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide.
What is the SMILES notation for N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide?
The canonical SMILES for N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cnc2ccccc2n1.
What is the InChIKey of N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide?
The InChIKey is QGUXKOQDVGSPGU-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2,3)16(17)9-10-8-14-11-6-4-5-7-12(11)15-10/h4-9H,1-3H3/b16-9-.
What are the key properties of N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide?
N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide has a molecular weight of 229.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-quinoxalin-2-ylmethanimine oxide is sourced from PubChem (CID 70690109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).