2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione

C19H24BNO2 — CID 155588874

IUPAC2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCB1C2CCCC1CCC2
InChIInChI=1S/C19H24BNO2/c22-18-16-10-1-2-11-17(16)19(23)21(18)13-5-12-20-14-6-3-7-15(20)9-4-8-14/h1-2,10-11,14-15H,3-9,12-13H2
InChIKeyFCGPZXHDYSSLJS-UHFFFAOYSA-N
MW309.22 g/mol
LogP4.28
Rot. Bonds4

About 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione

2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione (PubChem CID 155588874) has the molecular formula C19H24BNO2 and a molecular weight of 309.22 g/mol. Its IUPAC name is 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione
PubChem CID155588874
Molecular FormulaC19H24BNO2
Molecular Weight309.22 g/mol
Exact Mass309.19
IUPAC Name2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCB1C2CCCC1CCC2
InChIInChI=1S/C19H24BNO2/c22-18-16-10-1-2-11-17(16)19(23)21(18)13-5-12-20-14-6-3-7-15(20)9-4-8-14/h1-2,10-11,14-15H,3-9,12-13H2
InChIKeyFCGPZXHDYSSLJS-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 164916956
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione (CID 155588874) is 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCB1C2CCCC1CCC2.
What is the InChIKey of 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione?
The InChIKey is FCGPZXHDYSSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO2/c22-18-16-10-1-2-11-17(16)19(23)21(18)13-5-12-20-14-6-3-7-15(20)9-4-8-14/h1-2,10-11,14-15H,3-9,12-13H2.
What are the key properties of 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione?
2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione has a molecular weight of 309.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 155588874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).