methyl 3-bromo-2,5-bis(bromomethyl)benzoate

C10H9Br3O2 — CID 170075524

IUPACmethyl 3-bromo-2,5-bis(bromomethyl)benzoate
SMILESCOC(=O)c1cc(CBr)cc(Br)c1CBr
InChIInChI=1S/C10H9Br3O2/c1-15-10(14)7-2-6(4-11)3-9(13)8(7)5-12/h2-3H,4-5H2,1H3
InChIKeyJMAABIHHJYHYNF-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.03
Rot. Bonds3

About methyl 3-bromo-2,5-bis(bromomethyl)benzoate

methyl 3-bromo-2,5-bis(bromomethyl)benzoate (PubChem CID 170075524) has the molecular formula C10H9Br3O2 and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 3-bromo-2,5-bis(bromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,5-bis(bromomethyl)benzoate
PubChem CID170075524
Molecular FormulaC10H9Br3O2
Molecular Weight400.89 g/mol
Exact Mass397.82
IUPAC Namemethyl 3-bromo-2,5-bis(bromomethyl)benzoate
SMILESCOC(=O)c1cc(CBr)cc(Br)c1CBr
InChIInChI=1S/C10H9Br3O2/c1-15-10(14)7-2-6(4-11)3-9(13)8(7)5-12/h2-3H,4-5H2,1H3
InChIKeyJMAABIHHJYHYNF-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.03
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

methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
CID 172624720
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 130070389
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,5-bis(bromomethyl)benzoate?
The IUPAC name of methyl 3-bromo-2,5-bis(bromomethyl)benzoate (CID 170075524) is methyl 3-bromo-2,5-bis(bromomethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-2,5-bis(bromomethyl)benzoate?
The canonical SMILES for methyl 3-bromo-2,5-bis(bromomethyl)benzoate is COC(=O)c1cc(CBr)cc(Br)c1CBr.
What is the InChIKey of methyl 3-bromo-2,5-bis(bromomethyl)benzoate?
The InChIKey is JMAABIHHJYHYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3O2/c1-15-10(14)7-2-6(4-11)3-9(13)8(7)5-12/h2-3H,4-5H2,1H3.
What are the key properties of methyl 3-bromo-2,5-bis(bromomethyl)benzoate?
methyl 3-bromo-2,5-bis(bromomethyl)benzoate has a molecular weight of 400.89 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,5-bis(bromomethyl)benzoate is sourced from PubChem (CID 170075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).