methyl 2-(3-bromo-2-formylphenoxy)propanoate

C11H11BrO4 — CID 86191770

IUPACmethyl 2-(3-bromo-2-formylphenoxy)propanoate
SMILESCOC(=O)C(C)Oc1cccc(Br)c1C=O
InChIInChI=1S/C11H11BrO4/c1-7(11(14)15-2)16-10-5-3-4-9(12)8(10)6-13/h3-7H,1-2H3
InChIKeyFUPCSMKJJYIDSY-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-(3-bromo-2-formylphenoxy)propanoate

methyl 2-(3-bromo-2-formylphenoxy)propanoate (PubChem CID 86191770) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-formylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-formylphenoxy)propanoate
PubChem CID86191770
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl 2-(3-bromo-2-formylphenoxy)propanoate
SMILESCOC(=O)C(C)Oc1cccc(Br)c1C=O
InChIInChI=1S/C11H11BrO4/c1-7(11(14)15-2)16-10-5-3-4-9(12)8(10)6-13/h3-7H,1-2H3
InChIKeyFUPCSMKJJYIDSY-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(difluoromethoxy)benzaldehyde
CID 118141947
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
methyl (2S)-2-(2-bromo-5-fluorophenoxy)propanoate
CID 103338122
methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
methyl (2S)-2-(2-chloro-3-methylphenoxy)propanoate
CID 71075712
methyl 2-[2-[(1R)-1-aminoethyl]phenoxy]propanoate
CID 63367072
methyl 2-(2-acetamidophenoxy)propanoate
CID 54941686
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-formylphenoxy)propanoate?
The IUPAC name of methyl 2-(3-bromo-2-formylphenoxy)propanoate (CID 86191770) is methyl 2-(3-bromo-2-formylphenoxy)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-2-formylphenoxy)propanoate?
The canonical SMILES for methyl 2-(3-bromo-2-formylphenoxy)propanoate is COC(=O)C(C)Oc1cccc(Br)c1C=O.
What is the InChIKey of methyl 2-(3-bromo-2-formylphenoxy)propanoate?
The InChIKey is FUPCSMKJJYIDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-7(11(14)15-2)16-10-5-3-4-9(12)8(10)6-13/h3-7H,1-2H3.
What are the key properties of methyl 2-(3-bromo-2-formylphenoxy)propanoate?
methyl 2-(3-bromo-2-formylphenoxy)propanoate has a molecular weight of 287.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-formylphenoxy)propanoate is sourced from PubChem (CID 86191770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).