methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate

C8H5F4NO3 — CID 13498928

IUPACmethyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate
SMILESCOC(=O)c1c(F)c(F)c(NO)c(F)c1F
InChIInChI=1S/C8H5F4NO3/c1-16-8(14)2-3(9)5(11)7(13-15)6(12)4(2)10/h13,15H,1H3
InChIKeyWDNJQIDZMWVAGZ-UHFFFAOYSA-N
MW239.12 g/mol
LogP1.83
Rot. Bonds2

About methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate

methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate (PubChem CID 13498928) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate
PubChem CID13498928
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate
SMILESCOC(=O)c1c(F)c(F)c(NO)c(F)c1F
InChIInChI=1S/C8H5F4NO3/c1-16-8(14)2-3(9)5(11)7(13-15)6(12)4(2)10/h13,15H,1H3
InChIKeyWDNJQIDZMWVAGZ-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate (CID 13498928) is methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate is COC(=O)c1c(F)c(F)c(NO)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate?
The InChIKey is WDNJQIDZMWVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c1-16-8(14)2-3(9)5(11)7(13-15)6(12)4(2)10/h13,15H,1H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate?
methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate has a molecular weight of 239.12 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate is sourced from PubChem (CID 13498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).