4,5-dinitro-1,3-benzodioxole

C7H4N2O6 — CID 3723425

IUPAC4,5-dinitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C7H4N2O6/c10-8(11)4-1-2-5-7(15-3-14-5)6(4)9(12)13/h1-2H,3H2
InChIKeyPAHDCKCVXHLYQB-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.23
Rot. Bonds2

About 4,5-dinitro-1,3-benzodioxole

4,5-dinitro-1,3-benzodioxole (PubChem CID 3723425) has the molecular formula C7H4N2O6 and a molecular weight of 212.12 g/mol. Its IUPAC name is 4,5-dinitro-1,3-benzodioxole.

Molecular Properties

Compound Name4,5-dinitro-1,3-benzodioxole
PubChem CID3723425
Molecular FormulaC7H4N2O6
Molecular Weight212.12 g/mol
Exact Mass212.01
IUPAC Name4,5-dinitro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C7H4N2O6/c10-8(11)4-1-2-5-7(15-3-14-5)6(4)9(12)13/h1-2H,3H2
InChIKeyPAHDCKCVXHLYQB-UHFFFAOYSA-N
XLogP1.23
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dinitro-1,3-benzodioxole?
The IUPAC name of 4,5-dinitro-1,3-benzodioxole (CID 3723425) is 4,5-dinitro-1,3-benzodioxole.
What is the SMILES notation for 4,5-dinitro-1,3-benzodioxole?
The canonical SMILES for 4,5-dinitro-1,3-benzodioxole is O=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2.
What is the InChIKey of 4,5-dinitro-1,3-benzodioxole?
The InChIKey is PAHDCKCVXHLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6/c10-8(11)4-1-2-5-7(15-3-14-5)6(4)9(12)13/h1-2H,3H2.
What are the key properties of 4,5-dinitro-1,3-benzodioxole?
4,5-dinitro-1,3-benzodioxole has a molecular weight of 212.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-1,3-benzodioxole is sourced from PubChem (CID 3723425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).