3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one

C10H15BrO2 — CID 59051963

IUPAC3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CBr)CC12CCCCC2
InChIInChI=1S/C10H15BrO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2
InChIKeyDPGDLHGNRXNACS-UHFFFAOYSA-N
MW247.13 g/mol
LogP2.65
Rot. Bonds1

About 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one

3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one (PubChem CID 59051963) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
PubChem CID59051963
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CBr)CC12CCCCC2
InChIInChI=1S/C10H15BrO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2
InChIKeyDPGDLHGNRXNACS-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.65
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 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one (CID 59051963) is 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one is O=C1OC(CBr)CC12CCCCC2.
What is the InChIKey of 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one?
The InChIKey is DPGDLHGNRXNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO2/c11-7-8-6-10(9(12)13-8)4-2-1-3-5-10/h8H,1-7H2.
What are the key properties of 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one?
3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one has a molecular weight of 247.13 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 59051963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).