methyl 2-(3-bromophenyl)acetate

C9H9BrO2 — CID 11746402

IUPACmethyl 2-(3-bromophenyl)acetate
SMILESCOC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKeyULSSGHADTSRELG-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.16
Rot. Bonds2

About methyl 2-(3-bromophenyl)acetate

methyl 2-(3-bromophenyl)acetate (PubChem CID 11746402) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)acetate
PubChem CID11746402
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namemethyl 2-(3-bromophenyl)acetate
SMILESCOC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKeyULSSGHADTSRELG-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)acetate?
The IUPAC name of methyl 2-(3-bromophenyl)acetate (CID 11746402) is methyl 2-(3-bromophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromophenyl)acetate is COC(=O)Cc1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)acetate?
The InChIKey is ULSSGHADTSRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(3-bromophenyl)acetate?
methyl 2-(3-bromophenyl)acetate has a molecular weight of 229.07 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)acetate is sourced from PubChem (CID 11746402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).