5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H7F3INO3 — CID 141347739

IUPAC5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(C(F)(F)F)C(I)([N+](=O)[O-])C=C1
InChIInChI=1S/C8H7F3INO3/c1-16-5-2-3-7(12,13(14)15)6(4-5)8(9,10)11/h2-4,6H,1H3
InChIKeyXTZBZVZGGNWPIO-UHFFFAOYSA-N
MW349.05 g/mol
LogP2.67
Rot. Bonds2

About 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene

5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 141347739) has the molecular formula C8H7F3INO3 and a molecular weight of 349.05 g/mol. Its IUPAC name is 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID141347739
Molecular FormulaC8H7F3INO3
Molecular Weight349.05 g/mol
Exact Mass348.94
IUPAC Name5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(C(F)(F)F)C(I)([N+](=O)[O-])C=C1
InChIInChI=1S/C8H7F3INO3/c1-16-5-2-3-7(12,13(14)15)6(4-5)8(9,10)11/h2-4,6H,1H3
InChIKeyXTZBZVZGGNWPIO-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Related Compounds

6-Iodo-2-methoxy-6-nitrocyclohexa-1,3-diene
CID 152326994

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 141347739) is 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene is COC1=CC(C(F)(F)F)C(I)([N+](=O)[O-])C=C1.
What is the InChIKey of 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is XTZBZVZGGNWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3INO3/c1-16-5-2-3-7(12,13(14)15)6(4-5)8(9,10)11/h2-4,6H,1H3.
What are the key properties of 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene?
5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 349.05 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141347739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).