methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate

C12H12BrClO3 — CID 134648669

IUPACmethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr
InChIInChI=1S/C12H12BrClO3/c1-7(14)11(15)8-3-4-9(6-13)10(5-8)12(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyJSZSWUXVXQOYKF-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.18
Rot. Bonds4

About methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate

methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate (PubChem CID 134648669) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
PubChem CID134648669
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr
InChIInChI=1S/C12H12BrClO3/c1-7(14)11(15)8-3-4-9(6-13)10(5-8)12(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyJSZSWUXVXQOYKF-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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

ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate (CID 134648669) is methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate is COC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The InChIKey is JSZSWUXVXQOYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-7(14)11(15)8-3-4-9(6-13)10(5-8)12(16)17-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate has a molecular weight of 319.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate is sourced from PubChem (CID 134648669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).