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

C12H12BrClO3 — CID 134634871

IUPACmethyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1C(=O)C(C)Cl
InChIInChI=1S/C12H12BrClO3/c1-7(14)12(16)11-8(6-10(15)17-2)4-3-5-9(11)13/h3-5,7H,6H2,1-2H3
InChIKeyPONFAKGWBVTLNO-UHFFFAOYSA-N
MW319.58 g/mol
LogP2.97
Rot. Bonds4

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

methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate (PubChem CID 134634871) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
PubChem CID134634871
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1C(=O)C(C)Cl
InChIInChI=1S/C12H12BrClO3/c1-7(14)12(16)11-8(6-10(15)17-2)4-3-5-9(11)13/h3-5,7H,6H2,1-2H3
InChIKeyPONFAKGWBVTLNO-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-bromo-6-(2-chloropropanoyl)benzoate
CID 134648658
3-bromo-2-(2-chloropropanoyl)benzaldehyde
CID 130781799
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
CID 130826367
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117358994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate (CID 134634871) is methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate is COC(=O)Cc1cccc(Br)c1C(=O)C(C)Cl.
What is the InChIKey of methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate?
The InChIKey is PONFAKGWBVTLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-7(14)12(16)11-8(6-10(15)17-2)4-3-5-9(11)13/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate?
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate has a molecular weight of 319.58 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate is sourced from PubChem (CID 134634871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).