methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate

C11H12BrClO2 — CID 131612405

IUPACmethyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(CCl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3
InChIKeyKNLKDCIOVPXKRB-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate

methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate (PubChem CID 131612405) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
PubChem CID131612405
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namemethyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(CCl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3
InChIKeyKNLKDCIOVPXKRB-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
CID 134634520
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate (CID 131612405) is methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate is COC(=O)CCc1cc(CCl)ccc1Br.
What is the InChIKey of methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate?
The InChIKey is KNLKDCIOVPXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate?
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate has a molecular weight of 291.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate is sourced from PubChem (CID 131612405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).