methyl 2-[3-(2-chloropropanoyl)phenyl]acetate

C12H13ClO3 — CID 174530550

IUPACmethyl 2-[3-(2-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(=O)C(C)Cl)c1
InChIInChI=1S/C12H13ClO3/c1-8(13)12(15)10-5-3-4-9(6-10)7-11(14)16-2/h3-6,8H,7H2,1-2H3
InChIKeyZLSJZBOZQQFXSI-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[3-(2-chloropropanoyl)phenyl]acetate

methyl 2-[3-(2-chloropropanoyl)phenyl]acetate (PubChem CID 174530550) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 2-[3-(2-chloropropanoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloropropanoyl)phenyl]acetate
PubChem CID174530550
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-[3-(2-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(=O)C(C)Cl)c1
InChIInChI=1S/C12H13ClO3/c1-8(13)12(15)10-5-3-4-9(6-10)7-11(14)16-2/h3-6,8H,7H2,1-2H3
InChIKeyZLSJZBOZQQFXSI-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.21
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

methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
methyl 2-[3-(2-bromoacetyl)phenyl]acetate
CID 19356183
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
methyl 2-[3-[(2-chlorophenyl)-ethylcarbamoyl]phenyl]acetate
CID 167956710
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
CID 134634871
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
methyl 2-[3-[[(2R)-2-aminopropyl]amino]phenyl]acetate
CID 54091562

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloropropanoyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(2-chloropropanoyl)phenyl]acetate (CID 174530550) is methyl 2-[3-(2-chloropropanoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(2-chloropropanoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(2-chloropropanoyl)phenyl]acetate is COC(=O)Cc1cccc(C(=O)C(C)Cl)c1.
What is the InChIKey of methyl 2-[3-(2-chloropropanoyl)phenyl]acetate?
The InChIKey is ZLSJZBOZQQFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(13)12(15)10-5-3-4-9(6-10)7-11(14)16-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[3-(2-chloropropanoyl)phenyl]acetate?
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate has a molecular weight of 240.69 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloropropanoyl)phenyl]acetate is sourced from PubChem (CID 174530550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).