3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile

C13H5Br2Cl2NO — CID 107658012

IUPAC3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H5Br2Cl2NO/c14-8-4-11(17)13(5-10(8)16)19-12-2-1-7(6-18)3-9(12)15/h1-5H
InChIKeyFOQGLFVDUDBMRI-UHFFFAOYSA-N
MW421.90 g/mol
LogP6.18
Rot. Bonds2

About 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile

3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile (PubChem CID 107658012) has the molecular formula C13H5Br2Cl2NO and a molecular weight of 421.90 g/mol. Its IUPAC name is 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
PubChem CID107658012
Molecular FormulaC13H5Br2Cl2NO
Molecular Weight421.90 g/mol
Exact Mass418.81
IUPAC Name3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C13H5Br2Cl2NO/c14-8-4-11(17)13(5-10(8)16)19-12-2-1-7(6-18)3-9(12)15/h1-5H
InChIKeyFOQGLFVDUDBMRI-UHFFFAOYSA-N
XLogP6.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-bromo-4-(3-chloro-2-methoxyphenoxy)benzonitrile
CID 66667307
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzenesulfonamide
CID 107659863
2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107655342
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
CID 55180064
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
(1S)-1-[3-bromo-4-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659040
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile (CID 107658012) is 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile is N#Cc1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The InChIKey is FOQGLFVDUDBMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br2Cl2NO/c14-8-4-11(17)13(5-10(8)16)19-12-2-1-7(6-18)3-9(12)15/h1-5H.
What are the key properties of 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile has a molecular weight of 421.90 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 107658012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).