2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile

C13H8BrClN2O — CID 115499780

IUPAC2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
SMILESN#Cc1cc(Oc2ccc(Br)cc2Cl)ccc1N
InChIInChI=1S/C13H8BrClN2O/c14-9-1-4-13(11(15)6-9)18-10-2-3-12(17)8(5-10)7-16/h1-6H,17H2
InChIKeyOYRBLVUVTPUJLM-UHFFFAOYSA-N
MW323.58 g/mol
LogP4.35
Rot. Bonds2

About 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile

2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile (PubChem CID 115499780) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
PubChem CID115499780
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
SMILESN#Cc1cc(Oc2ccc(Br)cc2Cl)ccc1N
InChIInChI=1S/C13H8BrClN2O/c14-9-1-4-13(11(15)6-9)18-10-2-3-12(17)8(5-10)7-16/h1-6H,17H2
InChIKeyOYRBLVUVTPUJLM-UHFFFAOYSA-N
XLogP4.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-chlorophenoxy)benzene-1,2-diamine
CID 106748354
2-amino-5-(2,5-dichlorophenoxy)benzonitrile
CID 115499728
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
2-amino-5-(5-chloroquinolin-8-yl)oxybenzonitrile
CID 115499745
2-(6-bromonaphthalen-2-yl)oxy-5-chlorobenzonitrile
CID 63512034
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
2-amino-5-(2-fluorophenoxy)benzonitrile
CID 115499740
2-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile?
The IUPAC name of 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile (CID 115499780) is 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile?
The canonical SMILES for 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile is N#Cc1cc(Oc2ccc(Br)cc2Cl)ccc1N.
What is the InChIKey of 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile?
The InChIKey is OYRBLVUVTPUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-9-1-4-13(11(15)6-9)18-10-2-3-12(17)8(5-10)7-16/h1-6H,17H2.
What are the key properties of 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile?
2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile has a molecular weight of 323.58 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile is sourced from PubChem (CID 115499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).