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

C6H5FN2O4 — CID 54389749

IUPAC2-fluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CC([N+](=O)[O-])C1
InChIInChI=1S/C6H5FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-2,4H,3H2
InChIKeyVFTZIOLPVSFXPL-UHFFFAOYSA-N
MW188.11 g/mol
LogP1.05
Rot. Bonds2

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

2-fluoro-1,5-dinitrocyclohexa-1,3-diene (PubChem CID 54389749) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is 2-fluoro-1,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1,5-dinitrocyclohexa-1,3-diene
PubChem CID54389749
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name2-fluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CC([N+](=O)[O-])C1
InChIInChI=1S/C6H5FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-2,4H,3H2
InChIKeyVFTZIOLPVSFXPL-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1,5-dinitrocyclohexa-1,3-diene (CID 54389749) is 2-fluoro-1,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1,5-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=C(F)C=CC([N+](=O)[O-])C1.
What is the InChIKey of 2-fluoro-1,5-dinitrocyclohexa-1,3-diene?
The InChIKey is VFTZIOLPVSFXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-2,4H,3H2.
What are the key properties of 2-fluoro-1,5-dinitrocyclohexa-1,3-diene?
2-fluoro-1,5-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 2-fluoro-1,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 54389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).