5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene

C6H4F2N2O4 — CID 18944754

IUPAC5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(F)([N+](=O)[O-])C(F)C=C1
InChIInChI=1S/C6H4F2N2O4/c7-5-2-1-4(9(11)12)3-6(5,8)10(13)14/h1-3,5H
InChIKeyGKDLJMCWSRDIDC-UHFFFAOYSA-N
MW206.10 g/mol
LogP1.00
Rot. Bonds2

About 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene

5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene (PubChem CID 18944754) has the molecular formula C6H4F2N2O4 and a molecular weight of 206.10 g/mol. Its IUPAC name is 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene
PubChem CID18944754
Molecular FormulaC6H4F2N2O4
Molecular Weight206.10 g/mol
Exact Mass206.01
IUPAC Name5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(F)([N+](=O)[O-])C(F)C=C1
InChIInChI=1S/C6H4F2N2O4/c7-5-2-1-4(9(11)12)3-6(5,8)10(13)14/h1-3,5H
InChIKeyGKDLJMCWSRDIDC-UHFFFAOYSA-N
XLogP1.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene (CID 18944754) is 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC(F)([N+](=O)[O-])C(F)C=C1.
What is the InChIKey of 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene?
The InChIKey is GKDLJMCWSRDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O4/c7-5-2-1-4(9(11)12)3-6(5,8)10(13)14/h1-3,5H.
What are the key properties of 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene?
5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene has a molecular weight of 206.10 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2,6-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 18944754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).