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

C6H4F2N2O4 — CID 172810782

IUPAC2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CC(F)([N+](=O)[O-])C1
InChIInChI=1S/C6H4F2N2O4/c7-4-1-2-6(8,10(13)14)3-5(4)9(11)12/h1-2H,3H2
InChIKeySDKQLEVSEXFCLN-UHFFFAOYSA-N
MW206.10 g/mol
LogP1.35
Rot. Bonds2

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

2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene (PubChem CID 172810782) has the molecular formula C6H4F2N2O4 and a molecular weight of 206.10 g/mol. Its IUPAC name is 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene
PubChem CID172810782
Molecular FormulaC6H4F2N2O4
Molecular Weight206.10 g/mol
Exact Mass206.01
IUPAC Name2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CC(F)([N+](=O)[O-])C1
InChIInChI=1S/C6H4F2N2O4/c7-4-1-2-6(8,10(13)14)3-5(4)9(11)12/h1-2H,3H2
InChIKeySDKQLEVSEXFCLN-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene (CID 172810782) is 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=C(F)C=CC(F)([N+](=O)[O-])C1.
What is the InChIKey of 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene?
The InChIKey is SDKQLEVSEXFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O4/c7-4-1-2-6(8,10(13)14)3-5(4)9(11)12/h1-2H,3H2.
What are the key properties of 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene?
2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene has a molecular weight of 206.10 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 172810782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).