CID 89172829

C15H15BN2O2 — CID 89172829

IUPAC—
SMILES[B]N1CCC/C(=C\CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H15BN2O2/c16-17-8-3-4-11(10-17)7-9-18-14(19)12-5-1-2-6-13(12)15(18)20/h1-2,5-7H,3-4,8-10H2/b11-7+
InChIKeyCVUXMZOLZGHSDG-YRNVUSSQSA-N
MW266.11 g/mol
LogP1.39
Rot. Bonds2

About CID 89172829

CID 89172829 (PubChem CID 89172829) has the molecular formula C15H15BN2O2 and a molecular weight of 266.11 g/mol.

Molecular Properties

Compound NameCID 89172829
PubChem CID89172829
Molecular FormulaC15H15BN2O2
Molecular Weight266.11 g/mol
Exact Mass266.12
IUPAC Name—
SMILES[B]N1CCC/C(=C\CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C15H15BN2O2/c16-17-8-3-4-11(10-17)7-9-18-14(19)12-5-1-2-6-13(12)15(18)20/h1-2,5-7H,3-4,8-10H2/b11-7+
InChIKeyCVUXMZOLZGHSDG-YRNVUSSQSA-N
XLogP1.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-piperidin-4-ylideneethyl)isoindole-1,3-dione
CID 18695517
[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid
CID 58804139
2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione
CID 18695520
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
2-(3-cyclohexylideneprop-2-enyl)isoindole-1,3-dione
CID 172639657
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-(2-cyclohexylideneethoxy)isoindole-1,3-dione
CID 24906032
2-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
CID 66973657
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
CID 143478866
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
CID 154710163

Frequently Asked Questions

What is the IUPAC name of CID 89172829?
The IUPAC name of CID 89172829 (CID 89172829) is not available.
What is the SMILES notation for CID 89172829?
The canonical SMILES for CID 89172829 is [B]N1CCC/C(=C\CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of CID 89172829?
The InChIKey is CVUXMZOLZGHSDG-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H15BN2O2/c16-17-8-3-4-11(10-17)7-9-18-14(19)12-5-1-2-6-13(12)15(18)20/h1-2,5-7H,3-4,8-10H2/b11-7+.
What are the key properties of CID 89172829?
CID 89172829 has a molecular weight of 266.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172829 is sourced from PubChem (CID 89172829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).