3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile

C13H5Br2FN2O3 — CID 103483257

IUPAC3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H5Br2FN2O3/c14-8-1-7(6-17)2-9(3-8)21-13-5-11(16)10(15)4-12(13)18(19)20/h1-5H
InChIKeyXMPDVNLRJZYSEQ-UHFFFAOYSA-N
MW416.00 g/mol
LogP4.92
Rot. Bonds3

About 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile

3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile (PubChem CID 103483257) has the molecular formula C13H5Br2FN2O3 and a molecular weight of 416.00 g/mol. Its IUPAC name is 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
PubChem CID103483257
Molecular FormulaC13H5Br2FN2O3
Molecular Weight416.00 g/mol
Exact Mass413.87
IUPAC Name3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H5Br2FN2O3/c14-8-1-7(6-17)2-9(3-8)21-13-5-11(16)10(15)4-12(13)18(19)20/h1-5H
InChIKeyXMPDVNLRJZYSEQ-UHFFFAOYSA-N
XLogP4.92
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.00
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)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-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
2-(4-bromo-5-fluoro-2-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 103483256
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
CID 103483239
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile (CID 103483257) is 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile is N#Cc1cc(Br)cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
The InChIKey is XMPDVNLRJZYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br2FN2O3/c14-8-1-7(6-17)2-9(3-8)21-13-5-11(16)10(15)4-12(13)18(19)20/h1-5H.
What are the key properties of 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile?
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile has a molecular weight of 416.00 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 103483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).