methyl 2-[acetyloxy(chloro)methyl]benzoate

C11H11ClO4 — CID 140615653

IUPACmethyl 2-[acetyloxy(chloro)methyl]benzoate
SMILESCOC(=O)c1ccccc1C(Cl)OC(C)=O
InChIInChI=1S/C11H11ClO4/c1-7(13)16-10(12)8-5-3-4-6-9(8)11(14)15-2/h3-6,10H,1-2H3
InChIKeyWZRICGOWMUFZBZ-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-[acetyloxy(chloro)methyl]benzoate

methyl 2-[acetyloxy(chloro)methyl]benzoate (PubChem CID 140615653) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is methyl 2-[acetyloxy(chloro)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(chloro)methyl]benzoate
PubChem CID140615653
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namemethyl 2-[acetyloxy(chloro)methyl]benzoate
SMILESCOC(=O)c1ccccc1C(Cl)OC(C)=O
InChIInChI=1S/C11H11ClO4/c1-7(13)16-10(12)8-5-3-4-6-9(8)11(14)15-2/h3-6,10H,1-2H3
InChIKeyWZRICGOWMUFZBZ-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy(chloro)methyl]benzoate?
The IUPAC name of methyl 2-[acetyloxy(chloro)methyl]benzoate (CID 140615653) is methyl 2-[acetyloxy(chloro)methyl]benzoate.
What is the SMILES notation for methyl 2-[acetyloxy(chloro)methyl]benzoate?
The canonical SMILES for methyl 2-[acetyloxy(chloro)methyl]benzoate is COC(=O)c1ccccc1C(Cl)OC(C)=O.
What is the InChIKey of methyl 2-[acetyloxy(chloro)methyl]benzoate?
The InChIKey is WZRICGOWMUFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-7(13)16-10(12)8-5-3-4-6-9(8)11(14)15-2/h3-6,10H,1-2H3.
What are the key properties of methyl 2-[acetyloxy(chloro)methyl]benzoate?
methyl 2-[acetyloxy(chloro)methyl]benzoate has a molecular weight of 242.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(chloro)methyl]benzoate is sourced from PubChem (CID 140615653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).