ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate

C11H11ClO5 — CID 117400231

IUPACethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H11ClO5/c1-2-15-11(14)9(13)7-3-6(12)4-8-10(7)17-5-16-8/h3-4,9,13H,2,5H2,1H3
InChIKeyLXSBUSUBTYFTIM-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate

ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate (PubChem CID 117400231) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
PubChem CID117400231
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Nameethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H11ClO5/c1-2-15-11(14)9(13)7-3-6(12)4-8-10(7)17-5-16-8/h3-4,9,13H,2,5H2,1H3
InChIKeyLXSBUSUBTYFTIM-UHFFFAOYSA-N
XLogP1.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(5-chloro-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117400446
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate (CID 117400231) is ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(Cl)cc2c1OCO2.
What is the InChIKey of ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The InChIKey is LXSBUSUBTYFTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-2-15-11(14)9(13)7-3-6(12)4-8-10(7)17-5-16-8/h3-4,9,13H,2,5H2,1H3.
What are the key properties of ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate has a molecular weight of 258.66 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 117400231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).