2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione

C17H14BNO3 — CID 167596796

IUPAC2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione
SMILESCB1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C17H14BNO3/c1-18-15-8-11(6-7-12(15)10-22-18)9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-8H,9-10H2,1H3
InChIKeyKPBQXBDMGMENER-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.84
Rot. Bonds2

About 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione

2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione (PubChem CID 167596796) has the molecular formula C17H14BNO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione
PubChem CID167596796
Molecular FormulaC17H14BNO3
Molecular Weight291.12 g/mol
Exact Mass291.11
IUPAC Name2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione
SMILESCB1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C17H14BNO3/c1-18-15-8-11(6-7-12(15)10-22-18)9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-8H,9-10H2,1H3
InChIKeyKPBQXBDMGMENER-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3H-indol-5-ylmethyl)isoindole-1,3-dione
CID 19593939
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione
CID 53406477
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)methyl]isoindole-1,3-dione
CID 18790724
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
5-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-1-carbaldehyde
CID 135142567
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
CID 86711602

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione (CID 167596796) is 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione is CB1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione?
The InChIKey is KPBQXBDMGMENER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO3/c1-18-15-8-11(6-7-12(15)10-22-18)9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-8H,9-10H2,1H3.
What are the key properties of 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione?
2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione has a molecular weight of 291.12 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).