1-fluoro-2,4-dinitrobenzene

C6H3FN2O4 — CID 6264

IUPAC1-fluoro-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyLOTKRQAVGJMPNV-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.64
Rot. Bonds2

About 1-fluoro-2,4-dinitrobenzene

1-fluoro-2,4-dinitrobenzene (PubChem CID 6264) has the molecular formula C6H3FN2O4 and a molecular weight of 186.10 g/mol. Its IUPAC name is 1-fluoro-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-fluoro-2,4-dinitrobenzene
PubChem CID6264
Molecular FormulaC6H3FN2O4
Molecular Weight186.10 g/mol
Exact Mass186.01
IUPAC Name1-fluoro-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyLOTKRQAVGJMPNV-UHFFFAOYSA-N
XLogP1.64
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.64
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 1-fluoro-2,4-dinitrobenzene 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 1-fluoro-2,4-dinitrobenzene?
The IUPAC name of 1-fluoro-2,4-dinitrobenzene (CID 6264) is 1-fluoro-2,4-dinitrobenzene.
What is the SMILES notation for 1-fluoro-2,4-dinitrobenzene?
The canonical SMILES for 1-fluoro-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-2,4-dinitrobenzene?
The InChIKey is LOTKRQAVGJMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H.
What are the key properties of 1-fluoro-2,4-dinitrobenzene?
1-fluoro-2,4-dinitrobenzene has a molecular weight of 186.10 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4-dinitrobenzene is sourced from PubChem (CID 6264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).