2-(bromomethyl)-5-methyloxane

C7H13BrO — CID 139026364

IUPAC2-(bromomethyl)-5-methyloxane
SMILESCC1CCC(CBr)OC1
InChIInChI=1S/C7H13BrO/c1-6-2-3-7(4-8)9-5-6/h6-7H,2-5H2,1H3
InChIKeyVGEWYVDHXNRLFR-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.20
Rot. Bonds1

About 2-(bromomethyl)-5-methyloxane

2-(bromomethyl)-5-methyloxane (PubChem CID 139026364) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyloxane.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyloxane
PubChem CID139026364
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name2-(bromomethyl)-5-methyloxane
SMILESCC1CCC(CBr)OC1
InChIInChI=1S/C7H13BrO/c1-6-2-3-7(4-8)9-5-6/h6-7H,2-5H2,1H3
InChIKeyVGEWYVDHXNRLFR-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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Related Compounds

2-(Bromomethyl)tetrahydro-2H-pyran
CID 141917
3-(Bromomethyl)oxane
CID 22617257
4-(Bromomethyl)-2,2-dimethyloxane
CID 57699699
4-(3-Bromopropyl)oxane
CID 57699704
4-Bromo-2,2-dimethyloxane
CID 64108768
rac-(2R,4r,6S)-4-(bromomethyl)-2,6-dimethyloxane
CID 132342059
2-(Bromomethyl)-5,5-dimethyloxane
CID 134690899
3-(1-Bromoethyl)oxane
CID 66468864
4-(Bromomethyl)-2-methyloxane
CID 66470864
rac-(2R,4R)-4-bromo-2-methyloxane
CID 124486299
2-(2-Bromoethyl)-3-methyloxolane
CID 137935940
4-(2-Bromopropyl)oxane
CID 152612081

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methyloxane?
The IUPAC name of 2-(bromomethyl)-5-methyloxane (CID 139026364) is 2-(bromomethyl)-5-methyloxane.
What is the SMILES notation for 2-(bromomethyl)-5-methyloxane?
The canonical SMILES for 2-(bromomethyl)-5-methyloxane is CC1CCC(CBr)OC1.
What is the InChIKey of 2-(bromomethyl)-5-methyloxane?
The InChIKey is VGEWYVDHXNRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-6-2-3-7(4-8)9-5-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methyloxane?
2-(bromomethyl)-5-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 2-(bromomethyl)-5-methyloxane is sourced from PubChem (CID 139026364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).