ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate

C11H8F3NO7 — CID 58345468

IUPACethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO7/c1-2-22-10(19)4-3-5(16)8(17)7(15(20)21)6(4)9(18)11(12,13)14/h3,16-17H,2H2,1H3
InChIKeyQZWJXVGULURKSX-UHFFFAOYSA-N
MW323.18 g/mol
LogP1.93
Rot. Bonds4

About ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate

ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate (PubChem CID 58345468) has the molecular formula C11H8F3NO7 and a molecular weight of 323.18 g/mol. Its IUPAC name is ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
PubChem CID58345468
Molecular FormulaC11H8F3NO7
Molecular Weight323.18 g/mol
Exact Mass323.03
IUPAC Nameethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO7/c1-2-22-10(19)4-3-5(16)8(17)7(15(20)21)6(4)9(18)11(12,13)14/h3,16-17H,2H2,1H3
InChIKeyQZWJXVGULURKSX-UHFFFAOYSA-N
XLogP1.93
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The IUPAC name of ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate (CID 58345468) is ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate.
What is the SMILES notation for ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The canonical SMILES for ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate is CCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
The InChIKey is QZWJXVGULURKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO7/c1-2-22-10(19)4-3-5(16)8(17)7(15(20)21)6(4)9(18)11(12,13)14/h3,16-17H,2H2,1H3.
What are the key properties of ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate?
ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate has a molecular weight of 323.18 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate is sourced from PubChem (CID 58345468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).