methyl 4-bromo-2-(2-bromopropanoyl)benzoate

C11H10Br2O3 — CID 134649731

IUPACmethyl 4-bromo-2-(2-bromopropanoyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(=O)C(C)Br
InChIInChI=1S/C11H10Br2O3/c1-6(12)10(14)9-5-7(13)3-4-8(9)11(15)16-2/h3-6H,1-2H3
InChIKeyXRENDLLZASKFAJ-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.20
Rot. Bonds3

About methyl 4-bromo-2-(2-bromopropanoyl)benzoate

methyl 4-bromo-2-(2-bromopropanoyl)benzoate (PubChem CID 134649731) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is methyl 4-bromo-2-(2-bromopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2-bromopropanoyl)benzoate
PubChem CID134649731
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Namemethyl 4-bromo-2-(2-bromopropanoyl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(=O)C(C)Br
InChIInChI=1S/C11H10Br2O3/c1-6(12)10(14)9-5-7(13)3-4-8(9)11(15)16-2/h3-6H,1-2H3
InChIKeyXRENDLLZASKFAJ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.20
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 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
CID 176716063
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2-bromopropanoyl)benzoate?
The IUPAC name of methyl 4-bromo-2-(2-bromopropanoyl)benzoate (CID 134649731) is methyl 4-bromo-2-(2-bromopropanoyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(2-bromopropanoyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(2-bromopropanoyl)benzoate is COC(=O)c1ccc(Br)cc1C(=O)C(C)Br.
What is the InChIKey of methyl 4-bromo-2-(2-bromopropanoyl)benzoate?
The InChIKey is XRENDLLZASKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-6(12)10(14)9-5-7(13)3-4-8(9)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 4-bromo-2-(2-bromopropanoyl)benzoate?
methyl 4-bromo-2-(2-bromopropanoyl)benzoate has a molecular weight of 350.01 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2-bromopropanoyl)benzoate is sourced from PubChem (CID 134649731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).