dinitromethoxymethylbenzene

C8H8N2O5 — CID 54503629

IUPACdinitromethoxymethylbenzene
SMILESO=[N+]([O-])C(OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H8N2O5/c11-9(12)8(10(13)14)15-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyXETKADRDOYJEJO-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.04
Rot. Bonds5

About dinitromethoxymethylbenzene

dinitromethoxymethylbenzene (PubChem CID 54503629) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is dinitromethoxymethylbenzene.

Molecular Properties

Compound Namedinitromethoxymethylbenzene
PubChem CID54503629
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Namedinitromethoxymethylbenzene
SMILESO=[N+]([O-])C(OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H8N2O5/c11-9(12)8(10(13)14)15-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyXETKADRDOYJEJO-UHFFFAOYSA-N
XLogP1.04
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 dinitromethoxymethylbenzene?
The IUPAC name of dinitromethoxymethylbenzene (CID 54503629) is dinitromethoxymethylbenzene.
What is the SMILES notation for dinitromethoxymethylbenzene?
The canonical SMILES for dinitromethoxymethylbenzene is O=[N+]([O-])C(OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of dinitromethoxymethylbenzene?
The InChIKey is XETKADRDOYJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c11-9(12)8(10(13)14)15-6-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of dinitromethoxymethylbenzene?
dinitromethoxymethylbenzene has a molecular weight of 212.16 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dinitromethoxymethylbenzene is sourced from PubChem (CID 54503629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).