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

C13H8BrClN2O — CID 61298397

IUPAC5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyKPRBYQWNOODUHM-UHFFFAOYSA-N
MW323.58 g/mol
LogP4.35
Rot. Bonds2

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

5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile (PubChem CID 61298397) has the molecular formula C13H8BrClN2O and a molecular weight of 323.58 g/mol. Its IUPAC name is 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
PubChem CID61298397
Molecular FormulaC13H8BrClN2O
Molecular Weight323.58 g/mol
Exact Mass321.95
IUPAC Name5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H8BrClN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2
InChIKeyKPRBYQWNOODUHM-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

5-chloro-2-(2,4-dibromophenoxy)benzonitrile
CID 64719976
2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile
CID 114836190
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
5-amino-2-(2,5-difluorophenoxy)benzonitrile
CID 55167360
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(2-acetyl-4-aminophenoxy)-4-chlorobenzonitrile
CID 116541510
2-(5-bromo-4-fluoro-2-hydroxyphenoxy)-5-chlorobenzonitrile
CID 69329660
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
2-(5-bromo-2,3-difluorophenoxy)-5-chlorobenzonitrile
CID 107098218

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile (CID 61298397) is 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile is N#Cc1cc(N)ccc1Oc1ccc(Cl)cc1Br.
What is the InChIKey of 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile?
The InChIKey is KPRBYQWNOODUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O/c14-11-6-9(15)1-3-13(11)18-12-4-2-10(17)5-8(12)7-16/h1-6H,17H2.
What are the key properties of 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile?
5-amino-2-(2-bromo-4-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 5-amino-2-(2-bromo-4-chlorophenoxy)benzonitrile is sourced from PubChem (CID 61298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).