2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane

C6H4F2N4O11 — CID 19025140

IUPAC2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane
SMILESO=[N+]([O-])C(F)(OC(F)([N+](=O)[O-])C1([N+](=O)[O-])CO1)C1([N+](=O)[O-])CO1
InChIInChI=1S/C6H4F2N4O11/c7-5(11(17)18,3(1-21-3)9(13)14)23-6(8,12(19)20)4(2-22-4)10(15)16/h1-2H2
InChIKeyVICLYVZRKICUHH-UHFFFAOYSA-N
MW346.11 g/mol
LogP-1.19
Rot. Bonds8

About 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane

2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane (PubChem CID 19025140) has the molecular formula C6H4F2N4O11 and a molecular weight of 346.11 g/mol. Its IUPAC name is 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane.

Molecular Properties

Compound Name2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane
PubChem CID19025140
Molecular FormulaC6H4F2N4O11
Molecular Weight346.11 g/mol
Exact Mass345.98
IUPAC Name2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane
SMILESO=[N+]([O-])C(F)(OC(F)([N+](=O)[O-])C1([N+](=O)[O-])CO1)C1([N+](=O)[O-])CO1
InChIInChI=1S/C6H4F2N4O11/c7-5(11(17)18,3(1-21-3)9(13)14)23-6(8,12(19)20)4(2-22-4)10(15)16/h1-2H2
InChIKeyVICLYVZRKICUHH-UHFFFAOYSA-N
XLogP-1.19
TPSA206.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.11
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane?
The IUPAC name of 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane (CID 19025140) is 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane.
What is the SMILES notation for 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane?
The canonical SMILES for 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane is O=[N+]([O-])C(F)(OC(F)([N+](=O)[O-])C1([N+](=O)[O-])CO1)C1([N+](=O)[O-])CO1.
What is the InChIKey of 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane?
The InChIKey is VICLYVZRKICUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N4O11/c7-5(11(17)18,3(1-21-3)9(13)14)23-6(8,12(19)20)4(2-22-4)10(15)16/h1-2H2.
What are the key properties of 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane?
2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane has a molecular weight of 346.11 g/mol, XLogP of -1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[fluoro-nitro-(2-nitrooxiran-2-yl)methoxy]-nitromethyl]-2-nitrooxirane is sourced from PubChem (CID 19025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).