methyl 4-bromo-2-(bromomethyl)butanoate

C6H10Br2O2 — CID 19010950

IUPACmethyl 4-bromo-2-(bromomethyl)butanoate
SMILESCOC(=O)C(CBr)CCBr
InChIInChI=1S/C6H10Br2O2/c1-10-6(9)5(4-8)2-3-7/h5H,2-4H2,1H3
InChIKeyKZCNPRYVOFOVMG-UHFFFAOYSA-N
MW273.95 g/mol
LogP1.96
Rot. Bonds4

About methyl 4-bromo-2-(bromomethyl)butanoate

methyl 4-bromo-2-(bromomethyl)butanoate (PubChem CID 19010950) has the molecular formula C6H10Br2O2 and a molecular weight of 273.95 g/mol. Its IUPAC name is methyl 4-bromo-2-(bromomethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(bromomethyl)butanoate
PubChem CID19010950
Molecular FormulaC6H10Br2O2
Molecular Weight273.95 g/mol
Exact Mass271.90
IUPAC Namemethyl 4-bromo-2-(bromomethyl)butanoate
SMILESCOC(=O)C(CBr)CCBr
InChIInChI=1S/C6H10Br2O2/c1-10-6(9)5(4-8)2-3-7/h5H,2-4H2,1H3
InChIKeyKZCNPRYVOFOVMG-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.95
LogP ≤ 51.96
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 4-bromo-2-hydroxybutanoate
CID 19019154
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
methyl 3-bromo-2-methoxypropanoate
CID 13085535
[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
CID 87565954
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
methyl (2S,3R)-2,3,4-tribromobutanoate
CID 98084970
methyl (2R,3R)-2,3,4-tribromobutanoate
CID 98084971
methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
CID 161358778
ethyl 2-(2-bromoethyl)hexanoate
CID 19911410
methyl (2R,3R)-2,4-dibromo-3-hydroxybutanoate
CID 14168305

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(bromomethyl)butanoate?
The IUPAC name of methyl 4-bromo-2-(bromomethyl)butanoate (CID 19010950) is methyl 4-bromo-2-(bromomethyl)butanoate.
What is the SMILES notation for methyl 4-bromo-2-(bromomethyl)butanoate?
The canonical SMILES for methyl 4-bromo-2-(bromomethyl)butanoate is COC(=O)C(CBr)CCBr.
What is the InChIKey of methyl 4-bromo-2-(bromomethyl)butanoate?
The InChIKey is KZCNPRYVOFOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O2/c1-10-6(9)5(4-8)2-3-7/h5H,2-4H2,1H3.
What are the key properties of methyl 4-bromo-2-(bromomethyl)butanoate?
methyl 4-bromo-2-(bromomethyl)butanoate has a molecular weight of 273.95 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(bromomethyl)butanoate is sourced from PubChem (CID 19010950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).