1,2,3-benzodioxazine

C7H5NO2 — CID 18673141

IUPAC1,2,3-benzodioxazine
SMILESC1=NOOc2ccccc21
InChIInChI=1S/C7H5NO2/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
InChIKeyLPXJCMZZJQLNHG-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.34
Rot. Bonds

About 1,2,3-benzodioxazine

1,2,3-benzodioxazine (PubChem CID 18673141) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1,2,3-benzodioxazine.

Molecular Properties

Compound Name1,2,3-benzodioxazine
PubChem CID18673141
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name1,2,3-benzodioxazine
SMILESC1=NOOc2ccccc21
InChIInChI=1S/C7H5NO2/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H
InChIKeyLPXJCMZZJQLNHG-UHFFFAOYSA-N
XLogP1.34
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzodioxazine?
The IUPAC name of 1,2,3-benzodioxazine (CID 18673141) is 1,2,3-benzodioxazine.
What is the SMILES notation for 1,2,3-benzodioxazine?
The canonical SMILES for 1,2,3-benzodioxazine is C1=NOOc2ccccc21.
What is the InChIKey of 1,2,3-benzodioxazine?
The InChIKey is LPXJCMZZJQLNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H.
What are the key properties of 1,2,3-benzodioxazine?
1,2,3-benzodioxazine has a molecular weight of 135.12 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzodioxazine is sourced from PubChem (CID 18673141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).