bromo 2-(bromomethyl)benzoate

C8H6Br2O2 — CID 67515406

IUPACbromo 2-(bromomethyl)benzoate
SMILESO=C(OBr)c1ccccc1CBr
InChIInChI=1S/C8H6Br2O2/c9-5-6-3-1-2-4-7(6)8(11)12-10/h1-4H,5H2
InChIKeyBCPCOEIDJXWCJV-UHFFFAOYSA-N
MW293.94 g/mol
LogP3.05
Rot. Bonds2

About bromo 2-(bromomethyl)benzoate

bromo 2-(bromomethyl)benzoate (PubChem CID 67515406) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is bromo 2-(bromomethyl)benzoate.

Molecular Properties

Compound Namebromo 2-(bromomethyl)benzoate
PubChem CID67515406
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Namebromo 2-(bromomethyl)benzoate
SMILESO=C(OBr)c1ccccc1CBr
InChIInChI=1S/C8H6Br2O2/c9-5-6-3-1-2-4-7(6)8(11)12-10/h1-4H,5H2
InChIKeyBCPCOEIDJXWCJV-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
bromo naphthalene-1-carboxylate
CID 68796403
bromo 2-methylbenzoate
CID 67185739
bromo 2-fluorobenzoate
CID 68843510
methyl 4-[2-(bromomethyl)benzoyl]benzoate
CID 58257260
1-[2-(bromomethyl)phenyl]-3-hydroxypropan-1-one
CID 147132492
[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
CID 87695669
2-(bromomethyl)-N-(trimethylsilylmethyl)benzamide
CID 174748675
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200

Frequently Asked Questions

What is the IUPAC name of bromo 2-(bromomethyl)benzoate?
The IUPAC name of bromo 2-(bromomethyl)benzoate (CID 67515406) is bromo 2-(bromomethyl)benzoate.
What is the SMILES notation for bromo 2-(bromomethyl)benzoate?
The canonical SMILES for bromo 2-(bromomethyl)benzoate is O=C(OBr)c1ccccc1CBr.
What is the InChIKey of bromo 2-(bromomethyl)benzoate?
The InChIKey is BCPCOEIDJXWCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c9-5-6-3-1-2-4-7(6)8(11)12-10/h1-4H,5H2.
What are the key properties of bromo 2-(bromomethyl)benzoate?
bromo 2-(bromomethyl)benzoate has a molecular weight of 293.94 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-(bromomethyl)benzoate is sourced from PubChem (CID 67515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).