trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate

C11H10N4O2 — CID 117065205

IUPACtrideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate
SMILES[2H]C([2H])([2H])OC(=O)N/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16)/b13-7+/i1D3
InChIKeySOEMFPLGOUBPJQ-QQAPZFQVSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds3

About trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate

trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate (PubChem CID 117065205) has the molecular formula C11H10N4O2 and a molecular weight of 233.25 g/mol. Its IUPAC name is trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nametrideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate
PubChem CID117065205
Molecular FormulaC11H10N4O2
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Nametrideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate
SMILES[2H]C([2H])([2H])OC(=O)N/N=C/c1cnc2ccccc2n1
InChIInChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16)/b13-7+/i1D3
InChIKeySOEMFPLGOUBPJQ-QQAPZFQVSA-N
XLogP1.32
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate?
The IUPAC name of trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate (CID 117065205) is trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate.
What is the SMILES notation for trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate?
The canonical SMILES for trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate is [2H]C([2H])([2H])OC(=O)N/N=C/c1cnc2ccccc2n1.
What is the InChIKey of trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate?
The InChIKey is SOEMFPLGOUBPJQ-QQAPZFQVSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16)/b13-7+/i1D3.
What are the key properties of trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate?
trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate has a molecular weight of 233.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl N-[(E)-quinoxalin-2-ylmethylideneamino]carbamate is sourced from PubChem (CID 117065205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).