[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid

C13H9BClNO6 — CID 21088117

IUPAC[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1ccccc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BClNO6/c15-11-3-1-2-4-12(11)22-13(17)8-5-9(14(18)19)7-10(6-8)16(20)21/h1-7,18-19H
InChIKeyATHTWYPBQDIGIB-UHFFFAOYSA-N
MW321.48 g/mol
LogP1.15
Rot. Bonds4

About [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid

[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid (PubChem CID 21088117) has the molecular formula C13H9BClNO6 and a molecular weight of 321.48 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
PubChem CID21088117
Molecular FormulaC13H9BClNO6
Molecular Weight321.48 g/mol
Exact Mass321.02
IUPAC Name[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
SMILESO=C(Oc1ccccc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9BClNO6/c15-11-3-1-2-4-12(11)22-13(17)8-5-9(14(18)19)7-10(6-8)16(20)21/h1-7,18-19H
InChIKeyATHTWYPBQDIGIB-UHFFFAOYSA-N
XLogP1.15
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 51.15
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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Related Compounds

[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid?
The IUPAC name of [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid (CID 21088117) is [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid is O=C(Oc1ccccc1Cl)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid?
The InChIKey is ATHTWYPBQDIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BClNO6/c15-11-3-1-2-4-12(11)22-13(17)8-5-9(14(18)19)7-10(6-8)16(20)21/h1-7,18-19H.
What are the key properties of [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid?
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid has a molecular weight of 321.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid is sourced from PubChem (CID 21088117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).