methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate

C10H11ClO5 — CID 117369055

IUPACmethyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)cc(O)c(O)c1Cl
InChIInChI=1S/C10H11ClO5/c1-4-3-5(12)8(13)7(11)6(4)9(14)10(15)16-2/h3,9,12-14H,1-2H3
InChIKeyABZZFYWJDBPUBM-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate

methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate (PubChem CID 117369055) has the molecular formula C10H11ClO5 and a molecular weight of 246.65 g/mol. Its IUPAC name is methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
PubChem CID117369055
Molecular FormulaC10H11ClO5
Molecular Weight246.65 g/mol
Exact Mass246.03
IUPAC Namemethyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)cc(O)c(O)c1Cl
InChIInChI=1S/C10H11ClO5/c1-4-3-5(12)8(13)7(11)6(4)9(14)10(15)16-2/h3,9,12-14H,1-2H3
InChIKeyABZZFYWJDBPUBM-UHFFFAOYSA-N
XLogP1.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117302652
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142
methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117490298
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
methyl 2-(3-chloro-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117333182
3-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-5-methylbenzene-1,2-diol
CID 117335501
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
methyl 2-(6-chloro-2,3,4-trimethoxyphenyl)-2-hydroxyacetate
CID 117469723
methyl 2-(6-bromo-2-hydroxy-3-methylphenyl)-2-hydroxyacetate
CID 117439457
methyl 2-(2-chloro-3,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117406038
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate (CID 117369055) is methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate is COC(=O)C(O)c1c(C)cc(O)c(O)c1Cl.
What is the InChIKey of methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate?
The InChIKey is ABZZFYWJDBPUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5/c1-4-3-5(12)8(13)7(11)6(4)9(14)10(15)16-2/h3,9,12-14H,1-2H3.
What are the key properties of methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate?
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate has a molecular weight of 246.65 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117369055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).