methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate

C12H19BrO2 — CID 177337865

IUPACmethyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate
SMILESCOC(=O)C(Br)C1CCC2(CCC2)CC1
InChIInChI=1S/C12H19BrO2/c1-15-11(14)10(13)9-3-7-12(8-4-9)5-2-6-12/h9-10H,2-8H2,1H3
InChIKeyZUQOEVDOUNBKOB-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.28
Rot. Bonds2

About methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate

methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate (PubChem CID 177337865) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate
PubChem CID177337865
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Namemethyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate
SMILESCOC(=O)C(Br)C1CCC2(CCC2)CC1
InChIInChI=1S/C12H19BrO2/c1-15-11(14)10(13)9-3-7-12(8-4-9)5-2-6-12/h9-10H,2-8H2,1H3
InChIKeyZUQOEVDOUNBKOB-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.28
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 methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate?
The IUPAC name of methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate (CID 177337865) is methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate.
What is the SMILES notation for methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate?
The canonical SMILES for methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate is COC(=O)C(Br)C1CCC2(CCC2)CC1.
What is the InChIKey of methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate?
The InChIKey is ZUQOEVDOUNBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-15-11(14)10(13)9-3-7-12(8-4-9)5-2-6-12/h9-10H,2-8H2,1H3.
What are the key properties of methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate?
methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate has a molecular weight of 275.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate is sourced from PubChem (CID 177337865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).