(2,3-dichloro-5-nitrophenyl)boronic acid

C6H4BCl2NO4 — CID 164643631

IUPAC(2,3-dichloro-5-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c(B(O)O)c1
InChIInChI=1S/C6H4BCl2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2,11-12H
InChIKeyMPEXTALKKZRJCM-UHFFFAOYSA-N
MW235.82 g/mol
LogP0.58
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)boronic acid

(2,3-dichloro-5-nitrophenyl)boronic acid (PubChem CID 164643631) has the molecular formula C6H4BCl2NO4 and a molecular weight of 235.82 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)boronic acid
PubChem CID164643631
Molecular FormulaC6H4BCl2NO4
Molecular Weight235.82 g/mol
Exact Mass234.96
IUPAC Name(2,3-dichloro-5-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c(B(O)O)c1
InChIInChI=1S/C6H4BCl2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2,11-12H
InChIKeyMPEXTALKKZRJCM-UHFFFAOYSA-N
XLogP0.58
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.82
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2,3,4-trichloro-5-nitrophenyl)boronic acid
CID 46738897
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-5-nitro-N-piperidin-1-ylbenzamide
CID 107189307
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)boronic acid?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)boronic acid (CID 164643631) is (2,3-dichloro-5-nitrophenyl)boronic acid.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)boronic acid?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)boronic acid is O=[N+]([O-])c1cc(Cl)c(Cl)c(B(O)O)c1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)boronic acid?
The InChIKey is MPEXTALKKZRJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2,11-12H.
What are the key properties of (2,3-dichloro-5-nitrophenyl)boronic acid?
(2,3-dichloro-5-nitrophenyl)boronic acid has a molecular weight of 235.82 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)boronic acid is sourced from PubChem (CID 164643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).