but-3-en-2-yl 2-bromoacetate

C6H9BrO2 — CID 54569517

IUPACbut-3-en-2-yl 2-bromoacetate
SMILESC=CC(C)OC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-3-5(2)9-6(8)4-7/h3,5H,1,4H2,2H3
InChIKeyZWGFUHCJDIQREV-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.50
Rot. Bonds3

About but-3-en-2-yl 2-bromoacetate

but-3-en-2-yl 2-bromoacetate (PubChem CID 54569517) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is but-3-en-2-yl 2-bromoacetate.

Molecular Properties

Compound Namebut-3-en-2-yl 2-bromoacetate
PubChem CID54569517
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namebut-3-en-2-yl 2-bromoacetate
SMILESC=CC(C)OC(=O)CBr
InChIInChI=1S/C6H9BrO2/c1-3-5(2)9-6(8)4-7/h3,5H,1,4H2,2H3
InChIKeyZWGFUHCJDIQREV-UHFFFAOYSA-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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Related Compounds

1-Methylallyl acetate
CID 138821
Prop-2-enyl 2-bromoacetate
CID 527610
1-Penten-3-yl Acetate
CID 530323
Prop-2-en-1-yl 2-bromopropanoate
CID 12882383
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
Allyl (s)-2-bromopropionate
CID 5324945
Bromoacetoxy-2-butene
CID 54560685
But-3-en-2-yl propanoate
CID 13296753
[(2S)-but-3-en-2-yl] propanoate
CID 13296754
[(3S)-pent-1-en-3-yl] acetate
CID 58174490
1-Methyl-2-propenyl ethanoate
CID 59989714
Penta-1,4-dien-3-yl acetate
CID 538232

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 2-bromoacetate?
The IUPAC name of but-3-en-2-yl 2-bromoacetate (CID 54569517) is but-3-en-2-yl 2-bromoacetate.
What is the SMILES notation for but-3-en-2-yl 2-bromoacetate?
The canonical SMILES for but-3-en-2-yl 2-bromoacetate is C=CC(C)OC(=O)CBr.
What is the InChIKey of but-3-en-2-yl 2-bromoacetate?
The InChIKey is ZWGFUHCJDIQREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-5(2)9-6(8)4-7/h3,5H,1,4H2,2H3.
What are the key properties of but-3-en-2-yl 2-bromoacetate?
but-3-en-2-yl 2-bromoacetate 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 but-3-en-2-yl 2-bromoacetate is sourced from PubChem (CID 54569517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).