6-fluoro-1,2-dinitrocyclohexa-1,3-diene

C6H5FN2O4 — CID 19841440

IUPAC6-fluoro-1,2-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])C(F)CC=C1
InChIInChI=1S/C6H5FN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1,3-4H,2H2
InChIKeyHLPGIPZJXFBMRI-UHFFFAOYSA-N
MW188.11 g/mol
LogP1.05
Rot. Bonds2

About 6-fluoro-1,2-dinitrocyclohexa-1,3-diene

6-fluoro-1,2-dinitrocyclohexa-1,3-diene (PubChem CID 19841440) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is 6-fluoro-1,2-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-fluoro-1,2-dinitrocyclohexa-1,3-diene
PubChem CID19841440
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name6-fluoro-1,2-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])C(F)CC=C1
InChIInChI=1S/C6H5FN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1,3-4H,2H2
InChIKeyHLPGIPZJXFBMRI-UHFFFAOYSA-N
XLogP1.05
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-1,2-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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,2-dinitrocyclohexa-1,3-diene?
The IUPAC name of 6-fluoro-1,2-dinitrocyclohexa-1,3-diene (CID 19841440) is 6-fluoro-1,2-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 6-fluoro-1,2-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 6-fluoro-1,2-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=C([N+](=O)[O-])C(F)CC=C1.
What is the InChIKey of 6-fluoro-1,2-dinitrocyclohexa-1,3-diene?
The InChIKey is HLPGIPZJXFBMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1,3-4H,2H2.
What are the key properties of 6-fluoro-1,2-dinitrocyclohexa-1,3-diene?
6-fluoro-1,2-dinitrocyclohexa-1,3-diene has a molecular weight of 188.11 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,2-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 19841440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).