methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate

C13H15BrO3 — CID 134614162

IUPACmethyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)ccc1C(=O)CCBr
InChIInChI=1S/C13H15BrO3/c1-9-3-4-11(12(15)5-6-14)10(7-9)8-13(16)17-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIITPIWYPFDZQSI-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate

methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate (PubChem CID 134614162) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
PubChem CID134614162
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)ccc1C(=O)CCBr
InChIInChI=1S/C13H15BrO3/c1-9-3-4-11(12(15)5-6-14)10(7-9)8-13(16)17-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIITPIWYPFDZQSI-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
CID 134635246
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate (CID 134614162) is methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate is COC(=O)Cc1cc(C)ccc1C(=O)CCBr.
What is the InChIKey of methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate?
The InChIKey is IITPIWYPFDZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-9-3-4-11(12(15)5-6-14)10(7-9)8-13(16)17-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate?
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate has a molecular weight of 299.16 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate is sourced from PubChem (CID 134614162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).