1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene

C8H5FN2O4 — CID 79015854

IUPAC1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O4/c9-7-2-1-6(3-4-10(12)13)5-8(7)11(14)15/h1-5H/b4-3+
InChIKeyPLZDILBOPSCEHF-ONEGZZNKSA-N
MW212.14 g/mol
LogP1.98
Rot. Bonds3

About 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene

1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene (PubChem CID 79015854) has the molecular formula C8H5FN2O4 and a molecular weight of 212.14 g/mol. Its IUPAC name is 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
PubChem CID79015854
Molecular FormulaC8H5FN2O4
Molecular Weight212.14 g/mol
Exact Mass212.02
IUPAC Name1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5FN2O4/c9-7-2-1-6(3-4-10(12)13)5-8(7)11(14)15/h1-5H/b4-3+
InChIKeyPLZDILBOPSCEHF-ONEGZZNKSA-N
XLogP1.98
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 51.98
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-nitro-4-[(E)-2-nitroethenyl]benzene 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

3-Nitrotoluene
CID 7422
2,5-Dinitrotoluene
CID 12075
3,5-Dinitrotoluene
CID 12067
m-(Trifluoromethyl)nitrobenzene
CID 7386
Nitro-p-xylene
CID 6974
2-Nitro-alpha,alpha,alpha-trifluorotoluene
CID 9795
3-Nitrobenzonitrile
CID 12079
1,3-Dimethyl-5-nitrobenzene
CID 7426
4-Nitrobenzylamine
CID 29147
Malononitrile, (m-nitrobenzylidene)-
CID 17797
1-Nitro-3-((1E)-2-nitroethenyl)benzene
CID 5355017
1-nitro-4-[(E)-2-nitroethenyl]benzene
CID 5355016

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene (CID 79015854) is 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is PLZDILBOPSCEHF-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5FN2O4/c9-7-2-1-6(3-4-10(12)13)5-8(7)11(14)15/h1-5H/b4-3+.
What are the key properties of 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene?
1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 212.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 79015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).