butan-2-yl 2-bromoacetate

C6H11BrO2 — CID 578378

IUPACbutan-2-yl 2-bromoacetate
SMILESCCC(C)OC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
InChIKeyAYUZHUMAYBBDJY-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.72
Rot. Bonds3

About butan-2-yl 2-bromoacetate

butan-2-yl 2-bromoacetate (PubChem CID 578378) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is butan-2-yl 2-bromoacetate.

Molecular Properties

Compound Namebutan-2-yl 2-bromoacetate
PubChem CID578378
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Namebutan-2-yl 2-bromoacetate
SMILESCCC(C)OC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
InChIKeyAYUZHUMAYBBDJY-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-bromoacetate?
The IUPAC name of butan-2-yl 2-bromoacetate (CID 578378) is butan-2-yl 2-bromoacetate.
What is the SMILES notation for butan-2-yl 2-bromoacetate?
The canonical SMILES for butan-2-yl 2-bromoacetate is CCC(C)OC(=O)CBr.
What is the InChIKey of butan-2-yl 2-bromoacetate?
The InChIKey is AYUZHUMAYBBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 2-bromoacetate?
butan-2-yl 2-bromoacetate has a molecular weight of 195.06 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-bromoacetate is sourced from PubChem (CID 578378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).