methyl 2-bromo-2-chloropropanoate

C4H6BrClO2 — CID 11052670

IUPACmethyl 2-bromo-2-chloropropanoate
SMILESCOC(=O)C(C)(Cl)Br
InChIInChI=1S/C4H6BrClO2/c1-4(5,6)3(7)8-2/h1-2H3
InChIKeySWOJFDZDSDKGKI-UHFFFAOYSA-N
MW201.45 g/mol
LogP1.51
Rot. Bonds1

About methyl 2-bromo-2-chloropropanoate

methyl 2-bromo-2-chloropropanoate (PubChem CID 11052670) has the molecular formula C4H6BrClO2 and a molecular weight of 201.45 g/mol. Its IUPAC name is methyl 2-bromo-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-2-chloropropanoate
PubChem CID11052670
Molecular FormulaC4H6BrClO2
Molecular Weight201.45 g/mol
Exact Mass199.92
IUPAC Namemethyl 2-bromo-2-chloropropanoate
SMILESCOC(=O)C(C)(Cl)Br
InChIInChI=1S/C4H6BrClO2/c1-4(5,6)3(7)8-2/h1-2H3
InChIKeySWOJFDZDSDKGKI-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.45
LogP ≤ 51.51
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 (2R)-2-amino-2-bromopropanoate
CID 87903437
2-bromo-2-chloropropanoic acid
CID 523004
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
(2-chloro-1-methoxy-1-oxopropan-2-yl)phosphonic acid
CID 154585130
methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
CID 131854470
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
CID 15939140
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-chloropropanoate?
The IUPAC name of methyl 2-bromo-2-chloropropanoate (CID 11052670) is methyl 2-bromo-2-chloropropanoate.
What is the SMILES notation for methyl 2-bromo-2-chloropropanoate?
The canonical SMILES for methyl 2-bromo-2-chloropropanoate is COC(=O)C(C)(Cl)Br.
What is the InChIKey of methyl 2-bromo-2-chloropropanoate?
The InChIKey is SWOJFDZDSDKGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO2/c1-4(5,6)3(7)8-2/h1-2H3.
What are the key properties of methyl 2-bromo-2-chloropropanoate?
methyl 2-bromo-2-chloropropanoate has a molecular weight of 201.45 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-chloropropanoate is sourced from PubChem (CID 11052670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).