ethynyl 2-bromo-2-methylpropanoate

C6H7BrO2 — CID 87678034

IUPACethynyl 2-bromo-2-methylpropanoate
SMILESC#COC(=O)C(C)(C)Br
InChIInChI=1S/C6H7BrO2/c1-4-9-5(8)6(2,3)7/h1H,2-3H3
InChIKeyBKWQFXFCSPATIX-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.29
Rot. Bonds1

About ethynyl 2-bromo-2-methylpropanoate

ethynyl 2-bromo-2-methylpropanoate (PubChem CID 87678034) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is ethynyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameethynyl 2-bromo-2-methylpropanoate
PubChem CID87678034
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Nameethynyl 2-bromo-2-methylpropanoate
SMILESC#COC(=O)C(C)(C)Br
InChIInChI=1S/C6H7BrO2/c1-4-9-5(8)6(2,3)7/h1H,2-3H3
InChIKeyBKWQFXFCSPATIX-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynyl 2-bromo-2-methylpropanoate?
The IUPAC name of ethynyl 2-bromo-2-methylpropanoate (CID 87678034) is ethynyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for ethynyl 2-bromo-2-methylpropanoate?
The canonical SMILES for ethynyl 2-bromo-2-methylpropanoate is C#COC(=O)C(C)(C)Br.
What is the InChIKey of ethynyl 2-bromo-2-methylpropanoate?
The InChIKey is BKWQFXFCSPATIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-4-9-5(8)6(2,3)7/h1H,2-3H3.
What are the key properties of ethynyl 2-bromo-2-methylpropanoate?
ethynyl 2-bromo-2-methylpropanoate has a molecular weight of 191.02 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 87678034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).