potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate

C13H6Br2KN3O6 — CID 170847092

IUPACpotassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C13H7Br2N3O6.K/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;/h1-6,19H;/q;+1/p-1/b16-6-;
InChIKeyIJBAAOLWWTVBOB-NKBLJONXSA-M
MW499.11 g/mol
LogP0.52
Rot. Bonds5

About potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate

potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate (PubChem CID 170847092) has the molecular formula C13H6Br2KN3O6 and a molecular weight of 499.11 g/mol. Its IUPAC name is potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate.

Molecular Properties

Compound Namepotassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate
PubChem CID170847092
Molecular FormulaC13H6Br2KN3O6
Molecular Weight499.11 g/mol
Exact Mass496.83
IUPAC Namepotassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate
SMILESO=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C13H7Br2N3O6.K/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;/h1-6,19H;/q;+1/p-1/b16-6-;
InChIKeyIJBAAOLWWTVBOB-NKBLJONXSA-M
XLogP0.52
TPSA130.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.11
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate 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 potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate?
The IUPAC name of potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate (CID 170847092) is potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate.
What is the SMILES notation for potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate?
The canonical SMILES for potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate is O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1.[K+].
What is the InChIKey of potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate?
The InChIKey is IJBAAOLWWTVBOB-NKBLJONXSA-M. The full InChI is InChI=1S/C13H7Br2N3O6.K/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23;/h1-6,19H;/q;+1/p-1/b16-6-;.
What are the key properties of potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate?
potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate has a molecular weight of 499.11 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenolate is sourced from PubChem (CID 170847092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).