methyl 2-[3,5-bis(bromomethyl)phenyl]acetate

C11H12Br2O2 — CID 89250496

IUPACmethyl 2-[3,5-bis(bromomethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C11H12Br2O2/c1-15-11(14)5-8-2-9(6-12)4-10(3-8)7-13/h2-4H,5-7H2,1H3
InChIKeyNXLGJAFUITWNDM-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[3,5-bis(bromomethyl)phenyl]acetate

methyl 2-[3,5-bis(bromomethyl)phenyl]acetate (PubChem CID 89250496) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is methyl 2-[3,5-bis(bromomethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(bromomethyl)phenyl]acetate
PubChem CID89250496
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Namemethyl 2-[3,5-bis(bromomethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C11H12Br2O2/c1-15-11(14)5-8-2-9(6-12)4-10(3-8)7-13/h2-4H,5-7H2,1H3
InChIKeyNXLGJAFUITWNDM-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.19
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 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
CID 171025956
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate
CID 160852641
methyl 2-(2-bromo-6-methoxy-4-pyridinyl)acetate
CID 133098117
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(bromomethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3,5-bis(bromomethyl)phenyl]acetate (CID 89250496) is methyl 2-[3,5-bis(bromomethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis(bromomethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-bis(bromomethyl)phenyl]acetate is COC(=O)Cc1cc(CBr)cc(CBr)c1.
What is the InChIKey of methyl 2-[3,5-bis(bromomethyl)phenyl]acetate?
The InChIKey is NXLGJAFUITWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-15-11(14)5-8-2-9(6-12)4-10(3-8)7-13/h2-4H,5-7H2,1H3.
What are the key properties of methyl 2-[3,5-bis(bromomethyl)phenyl]acetate?
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate has a molecular weight of 336.02 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(bromomethyl)phenyl]acetate is sourced from PubChem (CID 89250496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).