methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate

C11H12ClNO5 — CID 117436897

IUPACmethyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(Cl)ccc(O)c1NC(C)=O
InChIInChI=1S/C11H12ClNO5/c1-5(14)13-9-7(15)4-3-6(12)8(9)10(16)11(17)18-2/h3-4,10,15-16H,1-2H3,(H,13,14)
InChIKeyFGFKNPAALSQOTF-UHFFFAOYSA-N
MW273.67 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate

methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate (PubChem CID 117436897) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate
PubChem CID117436897
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Namemethyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(Cl)ccc(O)c1NC(C)=O
InChIInChI=1S/C11H12ClNO5/c1-5(14)13-9-7(15)4-3-6(12)8(9)10(16)11(17)18-2/h3-4,10,15-16H,1-2H3,(H,13,14)
InChIKeyFGFKNPAALSQOTF-UHFFFAOYSA-N
XLogP1.21
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chloro-5-hydroxyphenyl)-2-hydroxyacetate
CID 117308533
methyl 2-(3-bromo-6-chloro-2-fluorophenyl)-2-hydroxyacetate
CID 117479158
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117479334
methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117460212
N-[3-bromo-6-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 117488081
N-[2-(3-aminopropyl)-3-chloro-6-hydroxyphenyl]acetamide
CID 117358835
N-[3-chloro-2,6-di(propan-2-yl)phenyl]acetamide;ethane
CID 145387733
methyl 2-(2-chloro-3,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117406038
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
N-[2-[1-(aminomethyl)cyclopropyl]-3-chloro-6-hydroxyphenyl]acetamide
CID 117389843
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate (CID 117436897) is methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate is COC(=O)C(O)c1c(Cl)ccc(O)c1NC(C)=O.
What is the InChIKey of methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate?
The InChIKey is FGFKNPAALSQOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-5(14)13-9-7(15)4-3-6(12)8(9)10(16)11(17)18-2/h3-4,10,15-16H,1-2H3,(H,13,14).
What are the key properties of methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate?
methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate has a molecular weight of 273.67 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamido-6-chloro-3-hydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117436897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).