1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene

C7H5F3N2O4 — CID 88698265

IUPAC1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene
SMILESCC1=C(F)C(F)([N+](=O)[O-])C(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H5F3N2O4/c1-4-2-3-6(9,11(13)14)7(10,5(4)8)12(15)16/h2-3H,1H3
InChIKeyWWSBEWISVFXJGO-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.68
Rot. Bonds2

About 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene

1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene (PubChem CID 88698265) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene
PubChem CID88698265
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene
SMILESCC1=C(F)C(F)([N+](=O)[O-])C(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H5F3N2O4/c1-4-2-3-6(9,11(13)14)7(10,5(4)8)12(15)16/h2-3H,1H3
InChIKeyWWSBEWISVFXJGO-UHFFFAOYSA-N
XLogP1.68
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene?
The IUPAC name of 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene (CID 88698265) is 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene is CC1=C(F)C(F)([N+](=O)[O-])C(F)([N+](=O)[O-])C=C1.
What is the InChIKey of 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene?
The InChIKey is WWSBEWISVFXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c1-4-2-3-6(9,11(13)14)7(10,5(4)8)12(15)16/h2-3H,1H3.
What are the key properties of 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene?
1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene has a molecular weight of 238.12 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trifluoro-2-methyl-5,6-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 88698265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).