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

C13H7BrCl2N2O — CID 107655342

IUPAC2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1N
InChIInChI=1S/C13H7BrCl2N2O/c14-8-4-10(16)12(5-9(8)15)19-11-3-1-2-7(6-17)13(11)18/h1-5H,18H2
InChIKeyWGXIETVDHLGGLK-UHFFFAOYSA-N
MW358.02 g/mol
LogP5.00
Rot. Bonds2

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

2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile (PubChem CID 107655342) has the molecular formula C13H7BrCl2N2O and a molecular weight of 358.02 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
PubChem CID107655342
Molecular FormulaC13H7BrCl2N2O
Molecular Weight358.02 g/mol
Exact Mass355.91
IUPAC Name2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1N
InChIInChI=1S/C13H7BrCl2N2O/c14-8-4-10(16)12(5-9(8)15)19-11-3-1-2-7(6-17)13(11)18/h1-5H,18H2
InChIKeyWGXIETVDHLGGLK-UHFFFAOYSA-N
XLogP5.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.02
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-chlorophenoxy)benzonitrile
CID 104717133
2-(2-amino-3-chlorophenoxy)benzonitrile
CID 104834949
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
4-(2-aminophenoxy)-5-chlorobenzene-1,2-dicarbonitrile
CID 12978921
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
6-(4-bromo-2,5-dichlorophenoxy)quinolin-5-amine
CID 107655292
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2,5-dibromo-4-chlorobenzonitrile
CID 169336345

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The IUPAC name of 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile (CID 107655342) is 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The canonical SMILES for 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile is N#Cc1cccc(Oc2cc(Cl)c(Br)cc2Cl)c1N.
What is the InChIKey of 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
The InChIKey is WGXIETVDHLGGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2O/c14-8-4-10(16)12(5-9(8)15)19-11-3-1-2-7(6-17)13(11)18/h1-5H,18H2.
What are the key properties of 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile?
2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile has a molecular weight of 358.02 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile is sourced from PubChem (CID 107655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).