methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate

C10H9ClO5 — CID 22467215

IUPACmethyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H9ClO5/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9,12H,4H2,1H3
InChIKeyQDTUVODPKVRHRC-UHFFFAOYSA-N
MW244.63 g/mol
LogP1.28
Rot. Bonds2

About methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate

methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate (PubChem CID 22467215) has the molecular formula C10H9ClO5 and a molecular weight of 244.63 g/mol. Its IUPAC name is methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
PubChem CID22467215
Molecular FormulaC10H9ClO5
Molecular Weight244.63 g/mol
Exact Mass244.01
IUPAC Namemethyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H9ClO5/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9,12H,4H2,1H3
InChIKeyQDTUVODPKVRHRC-UHFFFAOYSA-N
XLogP1.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate (CID 22467215) is methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The InChIKey is QDTUVODPKVRHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO5/c1-14-10(13)9(12)5-2-7-8(3-6(5)11)16-4-15-7/h2-3,9,12H,4H2,1H3.
What are the key properties of methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate has a molecular weight of 244.63 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 22467215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).