2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine

C12H13N3O2 — CID 163671425

IUPAC2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine
SMILES[O-][N+]1=C(C2CNCCO2)N=C1c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-15-11(9-4-2-1-3-5-9)14-12(15)10-8-13-6-7-17-10/h1-5,10,13H,6-8H2
InChIKeyJCXGOHLBRJMEGW-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.34
Rot. Bonds2

About 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine

2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine (PubChem CID 163671425) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine.

Molecular Properties

Compound Name2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine
PubChem CID163671425
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine
SMILES[O-][N+]1=C(C2CNCCO2)N=C1c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-15-11(9-4-2-1-3-5-9)14-12(15)10-8-13-6-7-17-10/h1-5,10,13H,6-8H2
InChIKeyJCXGOHLBRJMEGW-UHFFFAOYSA-N
XLogP0.34
TPSA59.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine?
The IUPAC name of 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine (CID 163671425) is 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine.
What is the SMILES notation for 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine?
The canonical SMILES for 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine is [O-][N+]1=C(C2CNCCO2)N=C1c1ccccc1.
What is the InChIKey of 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine?
The InChIKey is JCXGOHLBRJMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-15-11(9-4-2-1-3-5-9)14-12(15)10-8-13-6-7-17-10/h1-5,10,13H,6-8H2.
What are the key properties of 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine?
2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine has a molecular weight of 231.25 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxido-4-phenyl-1,3-diazet-1-ium-2-yl)morpholine is sourced from PubChem (CID 163671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).