6-(bromomethyl)-3-methyloxan-2-one

C7H11BrO2 — CID 154701913

IUPAC6-(bromomethyl)-3-methyloxan-2-one
SMILESCC1CCC(CBr)OC1=O
InChIInChI=1S/C7H11BrO2/c1-5-2-3-6(4-8)10-7(5)9/h5-6H,2-4H2,1H3
InChIKeyZMVKEVFOUVRGGY-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.72
Rot. Bonds1

About 6-(bromomethyl)-3-methyloxan-2-one

6-(bromomethyl)-3-methyloxan-2-one (PubChem CID 154701913) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name6-(bromomethyl)-3-methyloxan-2-one
PubChem CID154701913
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name6-(bromomethyl)-3-methyloxan-2-one
SMILESCC1CCC(CBr)OC1=O
InChIInChI=1S/C7H11BrO2/c1-5-2-3-6(4-8)10-7(5)9/h5-6H,2-4H2,1H3
InChIKeyZMVKEVFOUVRGGY-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
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 6-(bromomethyl)-3-methyloxan-2-one?
The IUPAC name of 6-(bromomethyl)-3-methyloxan-2-one (CID 154701913) is 6-(bromomethyl)-3-methyloxan-2-one.
What is the SMILES notation for 6-(bromomethyl)-3-methyloxan-2-one?
The canonical SMILES for 6-(bromomethyl)-3-methyloxan-2-one is CC1CCC(CBr)OC1=O.
What is the InChIKey of 6-(bromomethyl)-3-methyloxan-2-one?
The InChIKey is ZMVKEVFOUVRGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5-2-3-6(4-8)10-7(5)9/h5-6H,2-4H2,1H3.
What are the key properties of 6-(bromomethyl)-3-methyloxan-2-one?
6-(bromomethyl)-3-methyloxan-2-one has a molecular weight of 207.07 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-methyloxan-2-one is sourced from PubChem (CID 154701913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).