5-(bromomethyl)-3,6-dihydro-2H-pyran

C6H9BrO — CID 86099829

IUPAC5-(bromomethyl)-3,6-dihydro-2H-pyran
SMILESBrCC1=CCCOC1
InChIInChI=1S/C6H9BrO/c7-4-6-2-1-3-8-5-6/h2H,1,3-5H2
InChIKeyOIQFFXBBENNDKD-UHFFFAOYSA-N
MW177.04 g/mol
LogP1.73
Rot. Bonds1

About 5-(bromomethyl)-3,6-dihydro-2H-pyran

5-(bromomethyl)-3,6-dihydro-2H-pyran (PubChem CID 86099829) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is 5-(bromomethyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name5-(bromomethyl)-3,6-dihydro-2H-pyran
PubChem CID86099829
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name5-(bromomethyl)-3,6-dihydro-2H-pyran
SMILESBrCC1=CCCOC1
InChIInChI=1S/C6H9BrO/c7-4-6-2-1-3-8-5-6/h2H,1,3-5H2
InChIKeyOIQFFXBBENNDKD-UHFFFAOYSA-N
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3,6-dihydro-2H-pyran?
The IUPAC name of 5-(bromomethyl)-3,6-dihydro-2H-pyran (CID 86099829) is 5-(bromomethyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for 5-(bromomethyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for 5-(bromomethyl)-3,6-dihydro-2H-pyran is BrCC1=CCCOC1.
What is the InChIKey of 5-(bromomethyl)-3,6-dihydro-2H-pyran?
The InChIKey is OIQFFXBBENNDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO/c7-4-6-2-1-3-8-5-6/h2H,1,3-5H2.
What are the key properties of 5-(bromomethyl)-3,6-dihydro-2H-pyran?
5-(bromomethyl)-3,6-dihydro-2H-pyran has a molecular weight of 177.04 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 86099829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).