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'}

Analyze 2,5-difluoro-1,5-dinitrocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88738014
CID 88738014
CID 90151858
CID 90151858
CID 129775389
CID 129775389
CID 18624286
CID 18624286
CID 18944754
CID 18944754
CID 19841440
CID 19841440
CID 21704343
CID 21704343
CID 54389749
CID 54389749
CID 88368573
CID 88368573
CID 88623210
CID 88623210
CID 143628932
CID 143628932
CID 144373494
CID 144373494

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).