propyl 2,3-dibromopropanoate

C6H10Br2O2 — CID 522726

IUPACpropyl 2,3-dibromopropanoate
SMILESCCCOC(=O)C(Br)CBr
InChIInChI=1S/C6H10Br2O2/c1-2-3-10-6(9)5(8)4-7/h5H,2-4H2,1H3
InChIKeyBQCHXTFYXMLUBX-UHFFFAOYSA-N
MW273.95 g/mol
LogP2.10
Rot. Bonds4

About propyl 2,3-dibromopropanoate

propyl 2,3-dibromopropanoate (PubChem CID 522726) has the molecular formula C6H10Br2O2 and a molecular weight of 273.95 g/mol. Its IUPAC name is propyl 2,3-dibromopropanoate.

Molecular Properties

Compound Namepropyl 2,3-dibromopropanoate
PubChem CID522726
Molecular FormulaC6H10Br2O2
Molecular Weight273.95 g/mol
Exact Mass271.90
IUPAC Namepropyl 2,3-dibromopropanoate
SMILESCCCOC(=O)C(Br)CBr
InChIInChI=1S/C6H10Br2O2/c1-2-3-10-6(9)5(8)4-7/h5H,2-4H2,1H3
InChIKeyBQCHXTFYXMLUBX-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

propyl 2-bromo-2-fluoroacetate
CID 134352619
propanoyl 2,3-dibromopropanoate
CID 88675579
propyl 4-bromo-2-hydroxybutanoate
CID 54121081
2-piperidin-1-ylethyl 2,3-dibromopropanoate
CID 162509304
dipropyl 2,3-diiodobutanedioate
CID 87640369
dibutyl 2-bromobutanedioate
CID 45116964
heptyl 2-bromobutanoate
CID 527510
octyl 2-bromododecanoate
CID 146451299
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
2-trimethylsilylethyl 2,4-dibromobutanoate
CID 13205256

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-dibromopropanoate?
The IUPAC name of propyl 2,3-dibromopropanoate (CID 522726) is propyl 2,3-dibromopropanoate.
What is the SMILES notation for propyl 2,3-dibromopropanoate?
The canonical SMILES for propyl 2,3-dibromopropanoate is CCCOC(=O)C(Br)CBr.
What is the InChIKey of propyl 2,3-dibromopropanoate?
The InChIKey is BQCHXTFYXMLUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O2/c1-2-3-10-6(9)5(8)4-7/h5H,2-4H2,1H3.
What are the key properties of propyl 2,3-dibromopropanoate?
propyl 2,3-dibromopropanoate has a molecular weight of 273.95 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-dibromopropanoate is sourced from PubChem (CID 522726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).