4-(bromomethyl)-2-methyloxane

C7H13BrO — CID 66470864

IUPAC4-(bromomethyl)-2-methyloxane
SMILESCC1CC(CBr)CCO1
InChIInChI=1S/C7H13BrO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-5H2,1H3
InChIKeyPLCCUYBFCLNIDM-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.20
Rot. Bonds1

About 4-(bromomethyl)-2-methyloxane

4-(bromomethyl)-2-methyloxane (PubChem CID 66470864) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyloxane.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyloxane
PubChem CID66470864
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name4-(bromomethyl)-2-methyloxane
SMILESCC1CC(CBr)CCO1
InChIInChI=1S/C7H13BrO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-5H2,1H3
InChIKeyPLCCUYBFCLNIDM-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(bromomethyl)-2-methyloxane?
The IUPAC name of 4-(bromomethyl)-2-methyloxane (CID 66470864) is 4-(bromomethyl)-2-methyloxane.
What is the SMILES notation for 4-(bromomethyl)-2-methyloxane?
The canonical SMILES for 4-(bromomethyl)-2-methyloxane is CC1CC(CBr)CCO1.
What is the InChIKey of 4-(bromomethyl)-2-methyloxane?
The InChIKey is PLCCUYBFCLNIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-5H2,1H3.
What are the key properties of 4-(bromomethyl)-2-methyloxane?
4-(bromomethyl)-2-methyloxane has a molecular weight of 193.08 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyloxane is sourced from PubChem (CID 66470864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).