5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H8F3NO2 — CID 70422162

IUPAC5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-7(12(13)14)5-3-2-4-6(7)8(9,10)11/h2-6H,1H3
InChIKeyLFMDGMWGGHJHNY-UHFFFAOYSA-N
MW207.15 g/mol
LogP2.33
Rot. Bonds1

About 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene

5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70422162) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70422162
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-7(12(13)14)5-3-2-4-6(7)8(9,10)11/h2-6H,1H3
InChIKeyLFMDGMWGGHJHNY-UHFFFAOYSA-N
XLogP2.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 70422162) is 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene is CC1([N+](=O)[O-])C=CC=CC1C(F)(F)F.
What is the InChIKey of 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LFMDGMWGGHJHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-7(12(13)14)5-3-2-4-6(7)8(9,10)11/h2-6H,1H3.
What are the key properties of 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 207.15 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70422162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).