N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide

C7H13NO3 — CID 163781539

IUPACN-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide
SMILESC[NH+]([O-])OC1CCC2OC2C1
InChIInChI=1S/C7H13NO3/c1-8(9)11-5-2-3-6-7(4-5)10-6/h5-8H,2-4H2,1H3
InChIKeyMOZLXBFIGKEDRK-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.75
Rot. Bonds2

About N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide

N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide (PubChem CID 163781539) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide.

Molecular Properties

Compound NameN-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide
PubChem CID163781539
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC NameN-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide
SMILESC[NH+]([O-])OC1CCC2OC2C1
InChIInChI=1S/C7H13NO3/c1-8(9)11-5-2-3-6-7(4-5)10-6/h5-8H,2-4H2,1H3
InChIKeyMOZLXBFIGKEDRK-UHFFFAOYSA-N
XLogP-0.75
TPSA49.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide?
The IUPAC name of N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide (CID 163781539) is N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide.
What is the SMILES notation for N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide?
The canonical SMILES for N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide is C[NH+]([O-])OC1CCC2OC2C1.
What is the InChIKey of N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide?
The InChIKey is MOZLXBFIGKEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8(9)11-5-2-3-6-7(4-5)10-6/h5-8H,2-4H2,1H3.
What are the key properties of N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide?
N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide has a molecular weight of 159.18 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxabicyclo[4.1.0]heptan-3-yloxy)methanamine oxide is sourced from PubChem (CID 163781539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).