trioxazepane

C3H7NO3 — CID 87348814

IUPACtrioxazepane
SMILESC1CNOOOC1
InChIInChI=1S/C3H7NO3/c1-2-4-6-7-5-3-1/h4H,1-3H2
InChIKeyQYWUBAPZCIEFCE-UHFFFAOYSA-N
MW105.09 g/mol
LogP-0.23
Rot. Bonds

About trioxazepane

trioxazepane (PubChem CID 87348814) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is trioxazepane.

Molecular Properties

Compound Nametrioxazepane
PubChem CID87348814
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Nametrioxazepane
SMILESC1CNOOOC1
InChIInChI=1S/C3H7NO3/c1-2-4-6-7-5-3-1/h4H,1-3H2
InChIKeyQYWUBAPZCIEFCE-UHFFFAOYSA-N
XLogP-0.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,2-Dioxazaborepane
CID 155490923

Frequently Asked Questions

What is the IUPAC name of trioxazepane?
The IUPAC name of trioxazepane (CID 87348814) is trioxazepane.
What is the SMILES notation for trioxazepane?
The canonical SMILES for trioxazepane is C1CNOOOC1.
What is the InChIKey of trioxazepane?
The InChIKey is QYWUBAPZCIEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3/c1-2-4-6-7-5-3-1/h4H,1-3H2.
What are the key properties of trioxazepane?
trioxazepane has a molecular weight of 105.09 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioxazepane is sourced from PubChem (CID 87348814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).