[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid

C13H7BCl3NO6 — CID 21088111

IUPAC[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BCl3NO6/c15-8-4-10(16)12(11(17)5-8)24-13(19)6-1-7(14(20)21)3-9(2-6)18(22)23/h1-5,20-21H
InChIKeyMHNAQSAGPZOHHU-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.45
Rot. Bonds4

About [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid

[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid (PubChem CID 21088111) has the molecular formula C13H7BCl3NO6 and a molecular weight of 390.37 g/mol. Its IUPAC name is [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid.

Molecular Properties

Compound Name[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
PubChem CID21088111
Molecular FormulaC13H7BCl3NO6
Molecular Weight390.37 g/mol
Exact Mass388.94
IUPAC Name[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BCl3NO6/c15-8-4-10(16)12(11(17)5-8)24-13(19)6-1-7(14(20)21)3-9(2-6)18(22)23/h1-5,20-21H
InChIKeyMHNAQSAGPZOHHU-UHFFFAOYSA-N
XLogP2.45
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The IUPAC name of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid (CID 21088111) is [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid.
What is the SMILES notation for [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The canonical SMILES for [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The InChIKey is MHNAQSAGPZOHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BCl3NO6/c15-8-4-10(16)12(11(17)5-8)24-13(19)6-1-7(14(20)21)3-9(2-6)18(22)23/h1-5,20-21H.
What are the key properties of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid has a molecular weight of 390.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid is sourced from PubChem (CID 21088111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).