1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

C14H17BrO2 — CID 57019752

IUPAC1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(c3cccc(CBr)c3)(C1)O2
InChIInChI=1S/C14H17BrO2/c15-9-10-2-1-3-11(6-10)14-5-4-13(17-14)7-12(16)8-14/h1-3,6,12-13,16H,4-5,7-9H2
InChIKeyALWFANRTPXDEEP-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.11
Rot. Bonds2

About 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 57019752) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID57019752
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(c3cccc(CBr)c3)(C1)O2
InChIInChI=1S/C14H17BrO2/c15-9-10-2-1-3-11(6-10)14-5-4-13(17-14)7-12(16)8-14/h1-3,6,12-13,16H,4-5,7-9H2
InChIKeyALWFANRTPXDEEP-UHFFFAOYSA-N
XLogP3.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 57019752) is 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is OC1CC2CCC(c3cccc(CBr)c3)(C1)O2.
What is the InChIKey of 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is ALWFANRTPXDEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c15-9-10-2-1-3-11(6-10)14-5-4-13(17-14)7-12(16)8-14/h1-3,6,12-13,16H,4-5,7-9H2.
What are the key properties of 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 297.19 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 57019752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).