5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene

C12H10F2N2O5 — CID 71440654

IUPAC5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=CC=CC1OC1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C12H10F2N2O5/c13-11(15(17)18)7-3-1-5-9(11)21-10-6-2-4-8-12(10,14)16(19)20/h1-10H
InChIKeyZURXRSFQIYFCJY-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.88
Rot. Bonds4

About 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene

5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene (PubChem CID 71440654) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene
PubChem CID71440654
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=CC=CC1OC1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C12H10F2N2O5/c13-11(15(17)18)7-3-1-5-9(11)21-10-6-2-4-8-12(10,14)16(19)20/h1-10H
InChIKeyZURXRSFQIYFCJY-UHFFFAOYSA-N
XLogP1.88
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene (CID 71440654) is 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1(F)C=CC=CC1OC1C=CC=CC1(F)[N+](=O)[O-].
What is the InChIKey of 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene?
The InChIKey is ZURXRSFQIYFCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c13-11(15(17)18)7-3-1-5-9(11)21-10-6-2-4-8-12(10,14)16(19)20/h1-10H.
What are the key properties of 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene?
5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene has a molecular weight of 300.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(6-fluoro-6-nitrocyclohexa-2,4-dien-1-yl)oxy-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 71440654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).