[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid

C9H10BClO4 — CID 59627663

IUPAC[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C9H10BClO4/c1-15-9(12)5-6-2-3-7(10(13)14)8(11)4-6/h2-4,13-14H,5H2,1H3
InChIKeyJHDOYJUQIARPRT-UHFFFAOYSA-N
MW228.44 g/mol
LogP-0.26
Rot. Bonds3

About [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid

[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid (PubChem CID 59627663) has the molecular formula C9H10BClO4 and a molecular weight of 228.44 g/mol. Its IUPAC name is [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
PubChem CID59627663
Molecular FormulaC9H10BClO4
Molecular Weight228.44 g/mol
Exact Mass228.04
IUPAC Name[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C9H10BClO4/c1-15-9(12)5-6-2-3-7(10(13)14)8(11)4-6/h2-4,13-14H,5H2,1H3
InChIKeyJHDOYJUQIARPRT-UHFFFAOYSA-N
XLogP-0.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 2-(3-chloro-4-isocyanophenyl)acetate
CID 59377384
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 167741195
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
CID 143147341
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The IUPAC name of [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid (CID 59627663) is [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid is COC(=O)Cc1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The InChIKey is JHDOYJUQIARPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO4/c1-15-9(12)5-6-2-3-7(10(13)14)8(11)4-6/h2-4,13-14H,5H2,1H3.
What are the key properties of [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid has a molecular weight of 228.44 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid is sourced from PubChem (CID 59627663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).