methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate

C12H12BrClO3 — CID 134635199

IUPACmethyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1C(Cl)C(C)=O
InChIInChI=1S/C12H12BrClO3/c1-7(15)12(14)10-6-9(13)4-3-8(10)5-11(16)17-2/h3-4,6,12H,5H2,1-2H3
InChIKeyYHTPVEGLKLTQNX-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate

methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate (PubChem CID 134635199) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
PubChem CID134635199
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1C(Cl)C(C)=O
InChIInChI=1S/C12H12BrClO3/c1-7(15)12(14)10-6-9(13)4-3-8(10)5-11(16)17-2/h3-4,6,12H,5H2,1-2H3
InChIKeyYHTPVEGLKLTQNX-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.03
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-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
CID 165350214
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
CID 140906476
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
CID 130955433
methyl 2-(7-bromo-2-oxo-1H-quinolin-3-yl)acetate
CID 68757437

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate (CID 134635199) is methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate is COC(=O)Cc1ccc(Br)cc1C(Cl)C(C)=O.
What is the InChIKey of methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate?
The InChIKey is YHTPVEGLKLTQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-7(15)12(14)10-6-9(13)4-3-8(10)5-11(16)17-2/h3-4,6,12H,5H2,1-2H3.
What are the key properties of methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate?
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate has a molecular weight of 319.58 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate is sourced from PubChem (CID 134635199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).