[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid

C13H9BCl3NO6 — CID 163495625

IUPAC[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1=CC([N+](=O)[O-])=CC(B(O)O)C1
InChIInChI=1S/C13H9BCl3NO6/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/h2-5,7,20-21H,1H2
InChIKeyCQKNGPUQSRCIPH-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.89
Rot. Bonds4

About [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid

[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 163495625) has the molecular formula C13H9BCl3NO6 and a molecular weight of 392.39 g/mol. Its IUPAC name is [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID163495625
Molecular FormulaC13H9BCl3NO6
Molecular Weight392.39 g/mol
Exact Mass390.96
IUPAC Name[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1=CC([N+](=O)[O-])=CC(B(O)O)C1
InChIInChI=1S/C13H9BCl3NO6/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/h2-5,7,20-21H,1H2
InChIKeyCQKNGPUQSRCIPH-UHFFFAOYSA-N
XLogP2.89
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.89
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'}

Analyze [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid 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 [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid (CID 163495625) is [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid is O=C(Oc1c(Cl)cc(Cl)cc1Cl)C1=CC([N+](=O)[O-])=CC(B(O)O)C1.
What is the InChIKey of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is CQKNGPUQSRCIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BCl3NO6/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/h2-5,7,20-21H,1H2.
What are the key properties of [3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid?
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylcyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 392.39 g/mol, XLogP of 2.89, 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)carbonylcyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 163495625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).