3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole

C5H2N6O7 — CID 542701

IUPAC3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1nonc1COc1nonc1[N+](=O)[O-]
InChIInChI=1S/C5H2N6O7/c12-10(13)3-2(6-17-7-3)1-16-5-4(11(14)15)8-18-9-5/h1H2
InChIKeyWOXCRMFIBXEIBS-UHFFFAOYSA-N
MW258.11 g/mol
LogP-0.15
Rot. Bonds5

About 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole

3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole (PubChem CID 542701) has the molecular formula C5H2N6O7 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole
PubChem CID542701
Molecular FormulaC5H2N6O7
Molecular Weight258.11 g/mol
Exact Mass258.00
IUPAC Name3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1nonc1COc1nonc1[N+](=O)[O-]
InChIInChI=1S/C5H2N6O7/c12-10(13)3-2(6-17-7-3)1-16-5-4(11(14)15)8-18-9-5/h1H2
InChIKeyWOXCRMFIBXEIBS-UHFFFAOYSA-N
XLogP-0.15
TPSA173.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.11
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole?
The IUPAC name of 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole (CID 542701) is 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole is O=[N+]([O-])c1nonc1COc1nonc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole?
The InChIKey is WOXCRMFIBXEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N6O7/c12-10(13)3-2(6-17-7-3)1-16-5-4(11(14)15)8-18-9-5/h1H2.
What are the key properties of 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole?
3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole has a molecular weight of 258.11 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole is sourced from PubChem (CID 542701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).