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

C13H9BCl3NO4 — CID 143045579

IUPAC[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
SMILESNc1cc(B(O)O)cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C13H9BCl3NO4/c15-8-4-10(16)12(11(17)5-8)22-13(19)6-1-7(14(20)21)3-9(18)2-6/h1-5,20-21H,18H2
InChIKeyKLXJXSODWKDSNJ-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.13
Rot. Bonds3

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

[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid (PubChem CID 143045579) has the molecular formula C13H9BCl3NO4 and a molecular weight of 360.39 g/mol. Its IUPAC name is [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
PubChem CID143045579
Molecular FormulaC13H9BCl3NO4
Molecular Weight360.39 g/mol
Exact Mass358.97
IUPAC Name[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
SMILESNc1cc(B(O)O)cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C13H9BCl3NO4/c15-8-4-10(16)12(11(17)5-8)22-13(19)6-1-7(14(20)21)3-9(18)2-6/h1-5,20-21H,18H2
InChIKeyKLXJXSODWKDSNJ-UHFFFAOYSA-N
XLogP2.13
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
CID 57487814
[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
CID 74890396
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(4-amino-2,6-dichlorophenyl) methyl carbonate
CID 131111049
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
(2,4,6-trichlorophenyl) 4-butylbenzoate
CID 91723724
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676
(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
CID 46819914
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The IUPAC name of [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid (CID 143045579) is [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid.
What is the SMILES notation for [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The canonical SMILES for [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid is Nc1cc(B(O)O)cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
The InChIKey is KLXJXSODWKDSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BCl3NO4/c15-8-4-10(16)12(11(17)5-8)22-13(19)6-1-7(14(20)21)3-9(18)2-6/h1-5,20-21H,18H2.
What are the key properties of [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid?
[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid has a molecular weight of 360.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid is sourced from PubChem (CID 143045579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).