methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate

C8H7BrFNO3 — CID 156537670

IUPACmethyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
SMILESCOC(=O)c1cc(N)c(O)c(F)c1Br
InChIInChI=1S/C8H7BrFNO3/c1-14-8(13)3-2-4(11)7(12)6(10)5(3)9/h2,12H,11H2,1H3
InChIKeyLLCWBVYEHMNYHV-UHFFFAOYSA-N
MW264.05 g/mol
LogP1.66
Rot. Bonds1

About methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate

methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate (PubChem CID 156537670) has the molecular formula C8H7BrFNO3 and a molecular weight of 264.05 g/mol. Its IUPAC name is methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
PubChem CID156537670
Molecular FormulaC8H7BrFNO3
Molecular Weight264.05 g/mol
Exact Mass262.96
IUPAC Namemethyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
SMILESCOC(=O)c1cc(N)c(O)c(F)c1Br
InChIInChI=1S/C8H7BrFNO3/c1-14-8(13)3-2-4(11)7(12)6(10)5(3)9/h2,12H,11H2,1H3
InChIKeyLLCWBVYEHMNYHV-UHFFFAOYSA-N
XLogP1.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.05
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate?
The IUPAC name of methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate (CID 156537670) is methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate?
The canonical SMILES for methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate is COC(=O)c1cc(N)c(O)c(F)c1Br.
What is the InChIKey of methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate?
The InChIKey is LLCWBVYEHMNYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO3/c1-14-8(13)3-2-4(11)7(12)6(10)5(3)9/h2,12H,11H2,1H3.
What are the key properties of methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate?
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate has a molecular weight of 264.05 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 156537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).