4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile

C16H13Br2NO2 — CID 43289580

IUPAC4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOc2c(Br)cccc2Br)cc1
InChIInChI=1S/C16H13Br2NO2/c17-14-3-1-4-15(18)16(14)21-10-2-9-20-13-7-5-12(11-19)6-8-13/h1,3-8H,2,9-10H2
InChIKeyDVRJKXBUMRLRSC-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.93
Rot. Bonds6

About 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile

4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile (PubChem CID 43289580) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
PubChem CID43289580
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOc2c(Br)cccc2Br)cc1
InChIInChI=1S/C16H13Br2NO2/c17-14-3-1-4-15(18)16(14)21-10-2-9-20-13-7-5-12(11-19)6-8-13/h1,3-8H,2,9-10H2
InChIKeyDVRJKXBUMRLRSC-UHFFFAOYSA-N
XLogP4.93
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(2,6-dibromophenoxy)propoxy]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

4-[2-(2,6-dibromophenoxy)ethoxy]aniline
CID 43366084
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
CID 88918404
CID 88918404
4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
CID 122177778
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile (CID 43289580) is 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile is N#Cc1ccc(OCCCOc2c(Br)cccc2Br)cc1.
What is the InChIKey of 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile?
The InChIKey is DVRJKXBUMRLRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c17-14-3-1-4-15(18)16(14)21-10-2-9-20-13-7-5-12(11-19)6-8-13/h1,3-8H,2,9-10H2.
What are the key properties of 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile?
4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile has a molecular weight of 411.09 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).