2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene

C7H4ClF3N2O4 — CID 88634433

IUPAC2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene
SMILESCC1(F)C(F)=C([N+](=O)[O-])C(Cl)=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H4ClF3N2O4/c1-7(11)5(9)3(12(14)15)2(8)4(6(7)10)13(16)17/h5H,1H3
InChIKeyVRCUJXYSAIOFDT-UHFFFAOYSA-N
MW272.57 g/mol
LogP2.25
Rot. Bonds2

About 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene

2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene (PubChem CID 88634433) has the molecular formula C7H4ClF3N2O4 and a molecular weight of 272.57 g/mol. Its IUPAC name is 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene
PubChem CID88634433
Molecular FormulaC7H4ClF3N2O4
Molecular Weight272.57 g/mol
Exact Mass271.98
IUPAC Name2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene
SMILESCC1(F)C(F)=C([N+](=O)[O-])C(Cl)=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H4ClF3N2O4/c1-7(11)5(9)3(12(14)15)2(8)4(6(7)10)13(16)17/h5H,1H3
InChIKeyVRCUJXYSAIOFDT-UHFFFAOYSA-N
XLogP2.25
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 52.25
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-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene?
The IUPAC name of 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene (CID 88634433) is 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene is CC1(F)C(F)=C([N+](=O)[O-])C(Cl)=C([N+](=O)[O-])C1F.
What is the InChIKey of 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene?
The InChIKey is VRCUJXYSAIOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O4/c1-7(11)5(9)3(12(14)15)2(8)4(6(7)10)13(16)17/h5H,1H3.
What are the key properties of 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene?
2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene has a molecular weight of 272.57 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6-trifluoro-5-methyl-1,3-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 88634433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).