methyl 2-(3-bromopropanoyl)-4-methylbenzoate

C12H13BrO3 — CID 134633943

IUPACmethyl 2-(3-bromopropanoyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1C(=O)CCBr
InChIInChI=1S/C12H13BrO3/c1-8-3-4-9(12(15)16-2)10(7-8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyDHWHCFUNCSKTBL-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-(3-bromopropanoyl)-4-methylbenzoate

methyl 2-(3-bromopropanoyl)-4-methylbenzoate (PubChem CID 134633943) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 2-(3-bromopropanoyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropanoyl)-4-methylbenzoate
PubChem CID134633943
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 2-(3-bromopropanoyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1C(=O)CCBr
InChIInChI=1S/C12H13BrO3/c1-8-3-4-9(12(15)16-2)10(7-8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyDHWHCFUNCSKTBL-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.75
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-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropanoyl)-4-methylbenzoate?
The IUPAC name of methyl 2-(3-bromopropanoyl)-4-methylbenzoate (CID 134633943) is methyl 2-(3-bromopropanoyl)-4-methylbenzoate.
What is the SMILES notation for methyl 2-(3-bromopropanoyl)-4-methylbenzoate?
The canonical SMILES for methyl 2-(3-bromopropanoyl)-4-methylbenzoate is COC(=O)c1ccc(C)cc1C(=O)CCBr.
What is the InChIKey of methyl 2-(3-bromopropanoyl)-4-methylbenzoate?
The InChIKey is DHWHCFUNCSKTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8-3-4-9(12(15)16-2)10(7-8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 2-(3-bromopropanoyl)-4-methylbenzoate?
methyl 2-(3-bromopropanoyl)-4-methylbenzoate has a molecular weight of 285.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromopropanoyl)-4-methylbenzoate is sourced from PubChem (CID 134633943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).