2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile

C16H20BrNO3 — CID 171476346

IUPAC2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCOC2CCCCO2)c1Br
InChIInChI=1S/C16H20BrNO3/c17-16-13(12-18)6-5-7-14(16)19-9-3-4-11-21-15-8-1-2-10-20-15/h5-7,15H,1-4,8-11H2
InChIKeyQCVKTIAYWBXLKE-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.02
Rot. Bonds7

About 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile

2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile (PubChem CID 171476346) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
PubChem CID171476346
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCOC2CCCCO2)c1Br
InChIInChI=1S/C16H20BrNO3/c17-16-13(12-18)6-5-7-14(16)19-9-3-4-11-21-15-8-1-2-10-20-15/h5-7,15H,1-4,8-11H2
InChIKeyQCVKTIAYWBXLKE-UHFFFAOYSA-N
XLogP4.02
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile 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

2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
2-bromo-3-propoxybenzonitrile
CID 172915392
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-(chloromethyl)-5-[2-(oxan-2-yloxy)ethoxy]pyridine-4-carbonitrile
CID 163399060
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
6-bromo-N-[3-(oxan-2-yloxy)propyl]pyridin-2-amine
CID 18771920

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile?
The IUPAC name of 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile (CID 171476346) is 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile.
What is the SMILES notation for 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile?
The canonical SMILES for 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile is N#Cc1cccc(OCCCCOC2CCCCO2)c1Br.
What is the InChIKey of 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile?
The InChIKey is QCVKTIAYWBXLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-16-13(12-18)6-5-7-14(16)19-9-3-4-11-21-15-8-1-2-10-20-15/h5-7,15H,1-4,8-11H2.
What are the key properties of 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile?
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile has a molecular weight of 354.24 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile is sourced from PubChem (CID 171476346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).