cyclopropylmethyl 2-bromo-2-methylpropanoate

C8H13BrO2 — CID 134896391

IUPACcyclopropylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC1CC1
InChIInChI=1S/C8H13BrO2/c1-8(2,9)7(10)11-5-6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyKFGNOBXLVRVMJW-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.11
Rot. Bonds3

About cyclopropylmethyl 2-bromo-2-methylpropanoate

cyclopropylmethyl 2-bromo-2-methylpropanoate (PubChem CID 134896391) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is cyclopropylmethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-bromo-2-methylpropanoate
PubChem CID134896391
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namecyclopropylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC1CC1
InChIInChI=1S/C8H13BrO2/c1-8(2,9)7(10)11-5-6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyKFGNOBXLVRVMJW-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.11
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

cyclopropylmethyl 3-amino-2,2-dimethylpropanoate
CID 115428189
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
cyclopropylmethyl acetate
CID 538333
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
cyclopropylmethyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518864
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate
CID 162724769
cyclopropylmethyl methyl carbonate
CID 54535586
cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-bromo-2-methylpropanoate?
The IUPAC name of cyclopropylmethyl 2-bromo-2-methylpropanoate (CID 134896391) is cyclopropylmethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for cyclopropylmethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for cyclopropylmethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-bromo-2-methylpropanoate?
The InChIKey is KFGNOBXLVRVMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-8(2,9)7(10)11-5-6-3-4-6/h6H,3-5H2,1-2H3.
What are the key properties of cyclopropylmethyl 2-bromo-2-methylpropanoate?
cyclopropylmethyl 2-bromo-2-methylpropanoate has a molecular weight of 221.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 134896391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).