methyl 3-bromobenzoate

C8H7BrO2 — CID 12070

IUPACmethyl 3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyKMFJVYMFCAIRAN-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.24
Rot. Bonds1

About methyl 3-bromobenzoate

methyl 3-bromobenzoate (PubChem CID 12070) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is methyl 3-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-bromobenzoate
PubChem CID12070
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Namemethyl 3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyKMFJVYMFCAIRAN-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromobenzoate?
The IUPAC name of methyl 3-bromobenzoate (CID 12070) is methyl 3-bromobenzoate.
What is the SMILES notation for methyl 3-bromobenzoate?
The canonical SMILES for methyl 3-bromobenzoate is COC(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 3-bromobenzoate?
The InChIKey is KMFJVYMFCAIRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3.
What are the key properties of methyl 3-bromobenzoate?
methyl 3-bromobenzoate has a molecular weight of 215.05 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromobenzoate is sourced from PubChem (CID 12070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).