[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid

C14H8BCl2NO4 — CID 168517976

IUPAC[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(B(O)O)c(Cl)cc1Cl
InChIInChI=1S/C14H8BCl2NO4/c16-10-6-11(17)12(5-9(10)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6,21-22H
InChIKeyICYQCGBUADHYJT-UHFFFAOYSA-N
MW335.94 g/mol
LogP1.47
Rot. Bonds2

About [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid

[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid (PubChem CID 168517976) has the molecular formula C14H8BCl2NO4 and a molecular weight of 335.94 g/mol. Its IUPAC name is [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
PubChem CID168517976
Molecular FormulaC14H8BCl2NO4
Molecular Weight335.94 g/mol
Exact Mass334.99
IUPAC Name[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(B(O)O)c(Cl)cc1Cl
InChIInChI=1S/C14H8BCl2NO4/c16-10-6-11(17)12(5-9(10)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6,21-22H
InChIKeyICYQCGBUADHYJT-UHFFFAOYSA-N
XLogP1.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.94
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methoxy-5-sulfanylphenyl)isoindole-1,3-dione
CID 59310058
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
4-chloro-3-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519429
2-(2-chloro-4-cyclopropylphenyl)isoindole-1,3-dione
CID 18451548
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 57029370
4-chloro-3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 2226714
2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
CID 168519216

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The IUPAC name of [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid (CID 168517976) is [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid.
What is the SMILES notation for [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The canonical SMILES for [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid is O=C1c2ccccc2C(=O)N1c1cc(B(O)O)c(Cl)cc1Cl.
What is the InChIKey of [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The InChIKey is ICYQCGBUADHYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BCl2NO4/c16-10-6-11(17)12(5-9(10)15(21)22)18-13(19)7-3-1-2-4-8(7)14(18)20/h1-6,21-22H.
What are the key properties of [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid has a molecular weight of 335.94 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid is sourced from PubChem (CID 168517976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).