5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile

C12H7BrClN3O — CID 114836190

IUPAC5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ncc(Cl)cc1Br
InChIInChI=1S/C12H7BrClN3O/c13-10-4-8(14)6-17-12(10)18-11-2-1-9(16)3-7(11)5-15/h1-4,6H,16H2
InChIKeyGMWKFHITWYVGSB-UHFFFAOYSA-N
MW324.57 g/mol
LogP3.74
Rot. Bonds2

About 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile

5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile (PubChem CID 114836190) has the molecular formula C12H7BrClN3O and a molecular weight of 324.57 g/mol. Its IUPAC name is 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile
PubChem CID114836190
Molecular FormulaC12H7BrClN3O
Molecular Weight324.57 g/mol
Exact Mass322.95
IUPAC Name5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1ncc(Cl)cc1Br
InChIInChI=1S/C12H7BrClN3O/c13-10-4-8(14)6-17-12(10)18-11-2-1-9(16)3-7(11)5-15/h1-4,6H,16H2
InChIKeyGMWKFHITWYVGSB-UHFFFAOYSA-N
XLogP3.74
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile?
The IUPAC name of 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile (CID 114836190) is 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile is N#Cc1cc(N)ccc1Oc1ncc(Cl)cc1Br.
What is the InChIKey of 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile?
The InChIKey is GMWKFHITWYVGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O/c13-10-4-8(14)6-17-12(10)18-11-2-1-9(16)3-7(11)5-15/h1-4,6H,16H2.
What are the key properties of 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile?
5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 324.57 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-bromo-5-chloro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 114836190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).