(2,3,4-trichloro-5-nitrophenyl)boronic acid

C6H3BCl3NO4 — CID 46738897

IUPAC(2,3,4-trichloro-5-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(B(O)O)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3BCl3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1,12-13H
InChIKeyZUBMJZYQEWYAHH-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.23
Rot. Bonds2

About (2,3,4-trichloro-5-nitrophenyl)boronic acid

(2,3,4-trichloro-5-nitrophenyl)boronic acid (PubChem CID 46738897) has the molecular formula C6H3BCl3NO4 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2,3,4-trichloro-5-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(2,3,4-trichloro-5-nitrophenyl)boronic acid
PubChem CID46738897
Molecular FormulaC6H3BCl3NO4
Molecular Weight270.26 g/mol
Exact Mass268.92
IUPAC Name(2,3,4-trichloro-5-nitrophenyl)boronic acid
SMILESO=[N+]([O-])c1cc(B(O)O)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3BCl3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1,12-13H
InChIKeyZUBMJZYQEWYAHH-UHFFFAOYSA-N
XLogP1.23
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-1,5-dinitrobenzene
CID 22875
(2,3-dichloro-5-nitrophenyl)boronic acid
CID 164643631
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4-chloro-3-methyl-5-nitrophenol
CID 118799935
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
(3-nitronaphthalen-2-yl)boronic acid
CID 140905609
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trichloro-5-nitrophenyl)boronic acid?
The IUPAC name of (2,3,4-trichloro-5-nitrophenyl)boronic acid (CID 46738897) is (2,3,4-trichloro-5-nitrophenyl)boronic acid.
What is the SMILES notation for (2,3,4-trichloro-5-nitrophenyl)boronic acid?
The canonical SMILES for (2,3,4-trichloro-5-nitrophenyl)boronic acid is O=[N+]([O-])c1cc(B(O)O)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4-trichloro-5-nitrophenyl)boronic acid?
The InChIKey is ZUBMJZYQEWYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BCl3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1,12-13H.
What are the key properties of (2,3,4-trichloro-5-nitrophenyl)boronic acid?
(2,3,4-trichloro-5-nitrophenyl)boronic acid has a molecular weight of 270.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trichloro-5-nitrophenyl)boronic acid is sourced from PubChem (CID 46738897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).