5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

C17H21BrN2O2 — CID 133453110

IUPAC5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21BrN2O2/c18-15-1-2-17(14(9-15)10-19)20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,11-12H2
InChIKeyALDKBFYSVDAJDY-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.34
Rot. Bonds4

About 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (PubChem CID 133453110) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
PubChem CID133453110
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21BrN2O2/c18-15-1-2-17(14(9-15)10-19)20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,11-12H2
InChIKeyALDKBFYSVDAJDY-UHFFFAOYSA-N
XLogP3.34
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (CID 133453110) is 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CCC(OCC2CCOC2)CC1.
What is the InChIKey of 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The InChIKey is ALDKBFYSVDAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c18-15-1-2-17(14(9-15)10-19)20-6-3-16(4-7-20)22-12-13-5-8-21-11-13/h1-2,9,13,16H,3-8,11-12H2.
What are the key properties of 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile has a molecular weight of 365.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133453110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).