2-(3-chloro-5-methylbenzoyl)oxyacetic acid

C10H9ClO4 — CID 137421993

IUPAC2-(3-chloro-5-methylbenzoyl)oxyacetic acid
SMILESCc1cc(Cl)cc(C(=O)OCC(=O)O)c1
InChIInChI=1S/C10H9ClO4/c1-6-2-7(4-8(11)3-6)10(14)15-5-9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyJONZZSNFHFBOAQ-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.89
Rot. Bonds3

About 2-(3-chloro-5-methylbenzoyl)oxyacetic acid

2-(3-chloro-5-methylbenzoyl)oxyacetic acid (PubChem CID 137421993) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(3-chloro-5-methylbenzoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-methylbenzoyl)oxyacetic acid
PubChem CID137421993
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name2-(3-chloro-5-methylbenzoyl)oxyacetic acid
SMILESCc1cc(Cl)cc(C(=O)OCC(=O)O)c1
InChIInChI=1S/C10H9ClO4/c1-6-2-7(4-8(11)3-6)10(14)15-5-9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyJONZZSNFHFBOAQ-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723974
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 9203178
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
CID 114962381
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
1-(3-chloro-5-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412246
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
benzyl 3,5-dimethylbenzoate
CID 54359872
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylbenzoyl)oxyacetic acid?
The IUPAC name of 2-(3-chloro-5-methylbenzoyl)oxyacetic acid (CID 137421993) is 2-(3-chloro-5-methylbenzoyl)oxyacetic acid.
What is the SMILES notation for 2-(3-chloro-5-methylbenzoyl)oxyacetic acid?
The canonical SMILES for 2-(3-chloro-5-methylbenzoyl)oxyacetic acid is Cc1cc(Cl)cc(C(=O)OCC(=O)O)c1.
What is the InChIKey of 2-(3-chloro-5-methylbenzoyl)oxyacetic acid?
The InChIKey is JONZZSNFHFBOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-6-2-7(4-8(11)3-6)10(14)15-5-9(12)13/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 2-(3-chloro-5-methylbenzoyl)oxyacetic acid?
2-(3-chloro-5-methylbenzoyl)oxyacetic acid has a molecular weight of 228.63 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylbenzoyl)oxyacetic acid is sourced from PubChem (CID 137421993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).