3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile

C13H14BrNO2 — CID 65393555

IUPAC3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
SMILESN#CC1(CCOc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C13H14BrNO2/c14-11-1-3-12(4-2-11)17-8-6-13(9-15)5-7-16-10-13/h1-4H,5-8,10H2
InChIKeyWOOLFDMNTQMVOJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.15
Rot. Bonds4

About 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile

3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile (PubChem CID 65393555) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
PubChem CID65393555
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
SMILESN#CC1(CCOc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C13H14BrNO2/c14-11-1-3-12(4-2-11)17-8-6-13(9-15)5-7-16-10-13/h1-4H,5-8,10H2
InChIKeyWOOLFDMNTQMVOJ-UHFFFAOYSA-N
XLogP3.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Bromophenoxy)acetonitrile
CID 598823
2-(4-Bromophenoxymethyl)oxolane
CID 21914471
3-(4-Bromophenoxy)propanenitrile
CID 7020697
4-((4-Bromophenoxy)methyl)tetrahydro-2H-pyran
CID 53211271
4-(4-Bromophenoxy)butanenitrile
CID 10999116
2-[1-[(4-Bromo-2,6-difluoro-phenoxy)methyl]cyclopropyl]acetonitrile
CID 117771470
1-[(4-Bromo-2,6-difluorophenoxy)methyl]cyclopropane-1-carbonitrile
CID 155203553
3-(4-Bromo-2-fluorophenoxy)-2,2-dimethylpropanenitrile
CID 155203558
1-[(4-Bromo-2-fluorophenoxy)methyl]cyclopropanecarbonitrile
CID 155203794
3-(4-Bromo-2-fluoro-phenoxy)propanenitrile
CID 43084325
4-(4-Bromo-2-fluoro-phenoxy)butanenitrile
CID 43084326
3-(4-Bromo-2-fluorophenoxy)pentanenitrile
CID 43175099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile (CID 65393555) is 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile is N#CC1(CCOc2ccc(Br)cc2)CCOC1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile?
The InChIKey is WOOLFDMNTQMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-11-1-3-12(4-2-11)17-8-6-13(9-15)5-7-16-10-13/h1-4H,5-8,10H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile?
3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile has a molecular weight of 296.16 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 65393555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).