2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid

C6H5NO6S — CID 174452895

IUPAC2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1cc2ccc1-2
InChIInChI=1S/C6H3NO2.H2O4S/c8-7(9)6-3-4-1-2-5(4)6;1-5(2,3)4/h1-3H;(H2,1,2,3,4)
InChIKeyUHGXBKFZLKWSJH-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.92
Rot. Bonds1

About 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid

2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid (PubChem CID 174452895) has the molecular formula C6H5NO6S and a molecular weight of 219.17 g/mol. Its IUPAC name is 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid.

Molecular Properties

Compound Name2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
PubChem CID174452895
Molecular FormulaC6H5NO6S
Molecular Weight219.17 g/mol
Exact Mass218.98
IUPAC Name2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1cc2ccc1-2
InChIInChI=1S/C6H3NO2.H2O4S/c8-7(9)6-3-4-1-2-5(4)6;1-5(2,3)4/h1-3H;(H2,1,2,3,4)
InChIKeyUHGXBKFZLKWSJH-UHFFFAOYSA-N
XLogP0.92
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid?
The IUPAC name of 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid (CID 174452895) is 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid.
What is the SMILES notation for 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid?
The canonical SMILES for 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid is O=S(=O)(O)O.O=[N+]([O-])c1cc2ccc1-2.
What is the InChIKey of 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid?
The InChIKey is UHGXBKFZLKWSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2.H2O4S/c8-7(9)6-3-4-1-2-5(4)6;1-5(2,3)4/h1-3H;(H2,1,2,3,4).
What are the key properties of 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid?
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid has a molecular weight of 219.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid is sourced from PubChem (CID 174452895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).