1,2-bis(trioxidanyl)benzene

C6H6O6 — CID 142903582

IUPAC1,2-bis(trioxidanyl)benzene
SMILESOOOc1ccccc1OOO
InChIInChI=1S/C6H6O6/c7-11-9-5-3-1-2-4-6(5)10-12-8/h1-4,7-8H
InChIKeyNHMMJHVFKSFQCY-UHFFFAOYSA-N
MW174.11 g/mol
LogP1.25
Rot. Bonds4

About 1,2-bis(trioxidanyl)benzene

1,2-bis(trioxidanyl)benzene (PubChem CID 142903582) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 1,2-bis(trioxidanyl)benzene.

Molecular Properties

Compound Name1,2-bis(trioxidanyl)benzene
PubChem CID142903582
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name1,2-bis(trioxidanyl)benzene
SMILESOOOc1ccccc1OOO
InChIInChI=1S/C6H6O6/c7-11-9-5-3-1-2-4-6(5)10-12-8/h1-4,7-8H
InChIKeyNHMMJHVFKSFQCY-UHFFFAOYSA-N
XLogP1.25
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(trioxidanyl)benzene?
The IUPAC name of 1,2-bis(trioxidanyl)benzene (CID 142903582) is 1,2-bis(trioxidanyl)benzene.
What is the SMILES notation for 1,2-bis(trioxidanyl)benzene?
The canonical SMILES for 1,2-bis(trioxidanyl)benzene is OOOc1ccccc1OOO.
What is the InChIKey of 1,2-bis(trioxidanyl)benzene?
The InChIKey is NHMMJHVFKSFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-11-9-5-3-1-2-4-6(5)10-12-8/h1-4,7-8H.
What are the key properties of 1,2-bis(trioxidanyl)benzene?
1,2-bis(trioxidanyl)benzene has a molecular weight of 174.11 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(trioxidanyl)benzene is sourced from PubChem (CID 142903582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).