methyl 2-bromo-4-(3-bromopropanoyl)benzoate

C11H10Br2O3 — CID 134648648

IUPACmethyl 2-bromo-4-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCBr)cc1Br
InChIInChI=1S/C11H10Br2O3/c1-16-11(15)8-3-2-7(6-9(8)13)10(14)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyXRZKSAYKESOWLS-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.20
Rot. Bonds4

About methyl 2-bromo-4-(3-bromopropanoyl)benzoate

methyl 2-bromo-4-(3-bromopropanoyl)benzoate (PubChem CID 134648648) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is methyl 2-bromo-4-(3-bromopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(3-bromopropanoyl)benzoate
PubChem CID134648648
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Namemethyl 2-bromo-4-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCBr)cc1Br
InChIInChI=1S/C11H10Br2O3/c1-16-11(15)8-3-2-7(6-9(8)13)10(14)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyXRZKSAYKESOWLS-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 3-(3-bromopropanoyl)benzoate
CID 90976878
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate
CID 89453280
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(3-bromopropanoyl)benzoate?
The IUPAC name of methyl 2-bromo-4-(3-bromopropanoyl)benzoate (CID 134648648) is methyl 2-bromo-4-(3-bromopropanoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(3-bromopropanoyl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(3-bromopropanoyl)benzoate is COC(=O)c1ccc(C(=O)CCBr)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(3-bromopropanoyl)benzoate?
The InChIKey is XRZKSAYKESOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-16-11(15)8-3-2-7(6-9(8)13)10(14)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 2-bromo-4-(3-bromopropanoyl)benzoate?
methyl 2-bromo-4-(3-bromopropanoyl)benzoate has a molecular weight of 350.01 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(3-bromopropanoyl)benzoate is sourced from PubChem (CID 134648648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).