3-bromo-4-methyl-2-phenyloxane

C12H15BrO — CID 154134533

IUPAC3-bromo-4-methyl-2-phenyloxane
SMILESCC1CCOC(c2ccccc2)C1Br
InChIInChI=1S/C12H15BrO/c1-9-7-8-14-12(11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
InChIKeyUDZUNLYRGXLMTC-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.55
Rot. Bonds1

About 3-bromo-4-methyl-2-phenyloxane

3-bromo-4-methyl-2-phenyloxane (PubChem CID 154134533) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-phenyloxane.

Molecular Properties

Compound Name3-bromo-4-methyl-2-phenyloxane
PubChem CID154134533
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name3-bromo-4-methyl-2-phenyloxane
SMILESCC1CCOC(c2ccccc2)C1Br
InChIInChI=1S/C12H15BrO/c1-9-7-8-14-12(11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
InChIKeyUDZUNLYRGXLMTC-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.55
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 3-bromo-4-methyl-2-phenyloxane?
The IUPAC name of 3-bromo-4-methyl-2-phenyloxane (CID 154134533) is 3-bromo-4-methyl-2-phenyloxane.
What is the SMILES notation for 3-bromo-4-methyl-2-phenyloxane?
The canonical SMILES for 3-bromo-4-methyl-2-phenyloxane is CC1CCOC(c2ccccc2)C1Br.
What is the InChIKey of 3-bromo-4-methyl-2-phenyloxane?
The InChIKey is UDZUNLYRGXLMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-9-7-8-14-12(11(9)13)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3.
What are the key properties of 3-bromo-4-methyl-2-phenyloxane?
3-bromo-4-methyl-2-phenyloxane has a molecular weight of 255.15 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-phenyloxane is sourced from PubChem (CID 154134533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).