methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate

C10H8BrFO5 — CID 117491996

IUPACmethyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C10H8BrFO5/c1-15-10(14)8(13)6-7(12)4(11)2-5-9(6)17-3-16-5/h2,8,13H,3H2,1H3
InChIKeyCPPICCZVXYVSGP-UHFFFAOYSA-N
MW307.07 g/mol
LogP1.52
Rot. Bonds2

About methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate

methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate (PubChem CID 117491996) has the molecular formula C10H8BrFO5 and a molecular weight of 307.07 g/mol. Its IUPAC name is methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
PubChem CID117491996
Molecular FormulaC10H8BrFO5
Molecular Weight307.07 g/mol
Exact Mass305.95
IUPAC Namemethyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C10H8BrFO5/c1-15-10(14)8(13)6-7(12)4(11)2-5-9(6)17-3-16-5/h2,8,13H,3H2,1H3
InChIKeyCPPICCZVXYVSGP-UHFFFAOYSA-N
XLogP1.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
methyl 2-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117493783
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate (CID 117491996) is methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate is COC(=O)C(O)c1c(F)c(Br)cc2c1OCO2.
What is the InChIKey of methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The InChIKey is CPPICCZVXYVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO5/c1-15-10(14)8(13)6-7(12)4(11)2-5-9(6)17-3-16-5/h2,8,13H,3H2,1H3.
What are the key properties of methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate has a molecular weight of 307.07 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 117491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).