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

C14H10BNO4 — CID 68786038

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C14H10BNO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8,19-20H
InChIKeyUOOCPBPIVCCPRD-UHFFFAOYSA-N
MW267.05 g/mol
LogP0.17
Rot. Bonds2

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

[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid (PubChem CID 68786038) has the molecular formula C14H10BNO4 and a molecular weight of 267.05 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
PubChem CID68786038
Molecular FormulaC14H10BNO4
Molecular Weight267.05 g/mol
Exact Mass267.07
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
SMILESO=C1c2ccccc2C(=O)N1c1cccc(B(O)O)c1
InChIInChI=1S/C14H10BNO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8,19-20H
InChIKeyUOOCPBPIVCCPRD-UHFFFAOYSA-N
XLogP0.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 50.17
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

3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
CID 168516264
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
2-[3-(4-fluorophenyl)phenyl]isoindole-1,3-dione
CID 168517354
2-[3-[(1S)-1-hydroxypropyl]phenyl]isoindole-1,3-dione
CID 67860386
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880
2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
CID 60815166

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid (CID 68786038) is [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid is O=C1c2ccccc2C(=O)N1c1cccc(B(O)O)c1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
The InChIKey is UOOCPBPIVCCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8,19-20H.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid?
[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid has a molecular weight of 267.05 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid is sourced from PubChem (CID 68786038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).