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

C13H14BrClO3 — CID 134648937

IUPACethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr
InChIInChI=1S/C13H14BrClO3/c1-3-18-13(17)11-6-9(12(16)8(2)15)4-5-10(11)7-14/h4-6,8H,3,7H2,1-2H3
InChIKeyAQKANKVRLRQXCC-UHFFFAOYSA-N
MW333.61 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate (PubChem CID 134648937) has the molecular formula C13H14BrClO3 and a molecular weight of 333.61 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
PubChem CID134648937
Molecular FormulaC13H14BrClO3
Molecular Weight333.61 g/mol
Exact Mass331.98
IUPAC Nameethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr
InChIInChI=1S/C13H14BrClO3/c1-3-18-13(17)11-6-9(12(16)8(2)15)4-5-10(11)7-14/h4-6,8H,3,7H2,1-2H3
InChIKeyAQKANKVRLRQXCC-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 53.57
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-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 4-(2-chloropropanoyl)-3-formylbenzoate
CID 134641196
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 2-(bromomethyl)-5-(dimethylsulfamoyl)benzoate
CID 70539801
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate (CID 134648937) is ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate is CCOC(=O)c1cc(C(=O)C(C)Cl)ccc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
The InChIKey is AQKANKVRLRQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO3/c1-3-18-13(17)11-6-9(12(16)8(2)15)4-5-10(11)7-14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate?
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate has a molecular weight of 333.61 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate is sourced from PubChem (CID 134648937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).