methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate

C11H10Cl2O3 — CID 134649062

IUPACmethyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1c(Cl)cccc1CC(=O)CCl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)10-7(5-8(14)6-12)3-2-4-9(10)13/h2-4H,5-6H2,1H3
InChIKeyBIUASMWLUNOXBC-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate

methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate (PubChem CID 134649062) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
PubChem CID134649062
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
SMILESCOC(=O)c1c(Cl)cccc1CC(=O)CCl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)10-7(5-8(14)6-12)3-2-4-9(10)13/h2-4H,5-6H2,1H3
InChIKeyBIUASMWLUNOXBC-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
methyl 2-chloro-6-(methoxymethoxy)benzoate
CID 139356689
methyl 2-[(2-chlorophenyl)methoxymethyl]-6-methoxybenzoate
CID 46735306
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate?
The IUPAC name of methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate (CID 134649062) is methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate?
The canonical SMILES for methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate is COC(=O)c1c(Cl)cccc1CC(=O)CCl.
What is the InChIKey of methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate?
The InChIKey is BIUASMWLUNOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)10-7(5-8(14)6-12)3-2-4-9(10)13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate?
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate has a molecular weight of 261.10 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 134649062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).