methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate

C10H9ClO3 — CID 130137004

IUPACmethyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)cccc1Cl
InChIInChI=1S/C10H9ClO3/c1-6-4-3-5-7(11)8(6)9(12)10(13)14-2/h3-5H,1-2H3
InChIKeyXMHOXHGWGOCWOJ-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate

methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate (PubChem CID 130137004) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate
PubChem CID130137004
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)cccc1Cl
InChIInChI=1S/C10H9ClO3/c1-6-4-3-5-7(11)8(6)9(12)10(13)14-2/h3-5H,1-2H3
InChIKeyXMHOXHGWGOCWOJ-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
[(2,6-dimethylphenyl)-methoxymethylidene]chromium
CID 134972915
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
lithium;(2-chloro-6-methylphenyl)-(2-methylphenyl)phosphanylmethanone;hydride
CID 173244894
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
CID 70014966
CID 70014966
methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate
CID 86613890
2-chloro-6-methyl-N-pyridin-4-ylbenzamide
CID 59618146
methyl 2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130059706
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130673957
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate (CID 130137004) is methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate is COC(=O)C(=O)c1c(C)cccc1Cl.
What is the InChIKey of methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate?
The InChIKey is XMHOXHGWGOCWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6-4-3-5-7(11)8(6)9(12)10(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate?
methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate has a molecular weight of 212.63 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 130137004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).