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

C13H7Br2N3O6 — CID 86309268

IUPAC2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6/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/b16-6-
InChIKeyXTFNPKDYCLFGPV-SOFYXZRVSA-N
MW461.02 g/mol
LogP4.15
Rot. Bonds5

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

2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol (PubChem CID 86309268) has the molecular formula C13H7Br2N3O6 and a molecular weight of 461.02 g/mol. Its IUPAC name is 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
PubChem CID86309268
Molecular FormulaC13H7Br2N3O6
Molecular Weight461.02 g/mol
Exact Mass458.87
IUPAC Name2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7Br2N3O6/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/b16-6-
InChIKeyXTFNPKDYCLFGPV-SOFYXZRVSA-N
XLogP4.15
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 54.15
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol (CID 86309268) is 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol is O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
The InChIKey is XTFNPKDYCLFGPV-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H7Br2N3O6/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/b16-6-.
What are the key properties of 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol?
2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol has a molecular weight of 461.02 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol is sourced from PubChem (CID 86309268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).