prop-2-enyl (2S)-2-bromopropanoate

C6H9BrO2 — CID 5324945

IUPACprop-2-enyl (2S)-2-bromopropanoate
SMILESC=CCOC(=O)[C@H](C)Br
InChIInChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyFHZWOBCLWMGXII-YFKPBYRVSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About prop-2-enyl (2S)-2-bromopropanoate

prop-2-enyl (2S)-2-bromopropanoate (PubChem CID 5324945) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-bromopropanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-bromopropanoate
PubChem CID5324945
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Nameprop-2-enyl (2S)-2-bromopropanoate
SMILESC=CCOC(=O)[C@H](C)Br
InChIInChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyFHZWOBCLWMGXII-YFKPBYRVSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-bromopropanoate?
The IUPAC name of prop-2-enyl (2S)-2-bromopropanoate (CID 5324945) is prop-2-enyl (2S)-2-bromopropanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-bromopropanoate?
The canonical SMILES for prop-2-enyl (2S)-2-bromopropanoate is C=CCOC(=O)[C@H](C)Br.
What is the InChIKey of prop-2-enyl (2S)-2-bromopropanoate?
The InChIKey is FHZWOBCLWMGXII-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3/t5-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-bromopropanoate?
prop-2-enyl (2S)-2-bromopropanoate has a molecular weight of 193.04 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-bromopropanoate is sourced from PubChem (CID 5324945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).