methyl 4-bromobenzoate

C8H7BrO2 — CID 12081

IUPACmethyl 4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyCZNGTXVOZOWWKM-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.24
Rot. Bonds1

About methyl 4-bromobenzoate

methyl 4-bromobenzoate (PubChem CID 12081) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is methyl 4-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-bromobenzoate
PubChem CID12081
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Namemethyl 4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyCZNGTXVOZOWWKM-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 4-bromobenzoate?
The IUPAC name of methyl 4-bromobenzoate (CID 12081) is methyl 4-bromobenzoate.
What is the SMILES notation for methyl 4-bromobenzoate?
The canonical SMILES for methyl 4-bromobenzoate is COC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-bromobenzoate?
The InChIKey is CZNGTXVOZOWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of methyl 4-bromobenzoate?
methyl 4-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 4-bromobenzoate is sourced from PubChem (CID 12081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).