methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate

C9H6F3NO6 — CID 56941130

IUPACmethyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO6/c1-19-8(16)5-3(9(10,11)12)2-4(14)7(15)6(5)13(17)18/h2,14-15H,1H3
InChIKeyAMMGCYPZFXEEHH-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.81
Rot. Bonds2

About methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate

methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate (PubChem CID 56941130) has the molecular formula C9H6F3NO6 and a molecular weight of 281.14 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate
PubChem CID56941130
Molecular FormulaC9H6F3NO6
Molecular Weight281.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO6/c1-19-8(16)5-3(9(10,11)12)2-4(14)7(15)6(5)13(17)18/h2,14-15H,1H3
InChIKeyAMMGCYPZFXEEHH-UHFFFAOYSA-N
XLogP1.81
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate (CID 56941130) is methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate is COC(=O)c1c(C(F)(F)F)cc(O)c(O)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate?
The InChIKey is AMMGCYPZFXEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO6/c1-19-8(16)5-3(9(10,11)12)2-4(14)7(15)6(5)13(17)18/h2,14-15H,1H3.
What are the key properties of methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate?
methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate has a molecular weight of 281.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 56941130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).