methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate

C12H12Br2O3 — CID 134649888

IUPACmethyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1cc(CBr)ccc1C(=O)CCBr
InChIInChI=1S/C12H12Br2O3/c1-17-12(16)10-6-8(7-14)2-3-9(10)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyGVVFLXORAFFUTR-UHFFFAOYSA-N
MW364.03 g/mol
LogP3.34
Rot. Bonds5

About methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate

methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate (PubChem CID 134649888) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
PubChem CID134649888
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Namemethyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1cc(CBr)ccc1C(=O)CCBr
InChIInChI=1S/C12H12Br2O3/c1-17-12(16)10-6-8(7-14)2-3-9(10)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyGVVFLXORAFFUTR-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 53.34
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

ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23255606
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
CID 134635246

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate (CID 134649888) is methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate is COC(=O)c1cc(CBr)ccc1C(=O)CCBr.
What is the InChIKey of methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate?
The InChIKey is GVVFLXORAFFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O3/c1-17-12(16)10-6-8(7-14)2-3-9(10)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate?
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate has a molecular weight of 364.03 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate is sourced from PubChem (CID 134649888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).