benzene;dioxazine

C9H9NO2 — CID 158954629

IUPACbenzene;dioxazine
SMILESC1=COON=C1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO2/c2*1-2-4-6-5-3-1/h1-6H;1-3H
InChIKeyJLVVWQBPCCWENA-UHFFFAOYSA-N
MW163.18 g/mol
LogP2.13
Rot. Bonds

About benzene;dioxazine

benzene;dioxazine (PubChem CID 158954629) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is benzene;dioxazine.

Molecular Properties

Compound Namebenzene;dioxazine
PubChem CID158954629
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namebenzene;dioxazine
SMILESC1=COON=C1.c1ccccc1
InChIInChI=1S/C6H6.C3H3NO2/c2*1-2-4-6-5-3-1/h1-6H;1-3H
InChIKeyJLVVWQBPCCWENA-UHFFFAOYSA-N
XLogP2.13
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.13
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 benzene;dioxazine?
The IUPAC name of benzene;dioxazine (CID 158954629) is benzene;dioxazine.
What is the SMILES notation for benzene;dioxazine?
The canonical SMILES for benzene;dioxazine is C1=COON=C1.c1ccccc1.
What is the InChIKey of benzene;dioxazine?
The InChIKey is JLVVWQBPCCWENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H3NO2/c2*1-2-4-6-5-3-1/h1-6H;1-3H.
What are the key properties of benzene;dioxazine?
benzene;dioxazine has a molecular weight of 163.18 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dioxazine is sourced from PubChem (CID 158954629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).