formyl 3-(4-bromophenyl)propanoate

C10H9BrO3 — CID 89038057

IUPACformyl 3-(4-bromophenyl)propanoate
SMILESO=COC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-9-4-1-8(2-5-9)3-6-10(13)14-7-12/h1-2,4-5,7H,3,6H2
InChIKeyHHOPBIZJUMSTKZ-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.08
Rot. Bonds4

About formyl 3-(4-bromophenyl)propanoate

formyl 3-(4-bromophenyl)propanoate (PubChem CID 89038057) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is formyl 3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Nameformyl 3-(4-bromophenyl)propanoate
PubChem CID89038057
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Nameformyl 3-(4-bromophenyl)propanoate
SMILESO=COC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-9-4-1-8(2-5-9)3-6-10(13)14-7-12/h1-2,4-5,7H,3,6H2
InChIKeyHHOPBIZJUMSTKZ-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 3-(4-bromophenyl)propanoate?
The IUPAC name of formyl 3-(4-bromophenyl)propanoate (CID 89038057) is formyl 3-(4-bromophenyl)propanoate.
What is the SMILES notation for formyl 3-(4-bromophenyl)propanoate?
The canonical SMILES for formyl 3-(4-bromophenyl)propanoate is O=COC(=O)CCc1ccc(Br)cc1.
What is the InChIKey of formyl 3-(4-bromophenyl)propanoate?
The InChIKey is HHOPBIZJUMSTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-9-4-1-8(2-5-9)3-6-10(13)14-7-12/h1-2,4-5,7H,3,6H2.
What are the key properties of formyl 3-(4-bromophenyl)propanoate?
formyl 3-(4-bromophenyl)propanoate has a molecular weight of 257.08 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3-(4-bromophenyl)propanoate is sourced from PubChem (CID 89038057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).