CID 59833656

C18H15BN2O — CID 59833656

IUPAC—
SMILES[B]C(=O)N1CCc2c(c3ccccc3n2-c2ccccc2)C1
InChIInChI=1S/C18H15BN2O/c19-18(22)20-11-10-17-15(12-20)14-8-4-5-9-16(14)21(17)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyIMYWXVWNOQEILP-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.28
Rot. Bonds1

About CID 59833656

CID 59833656 (PubChem CID 59833656) has the molecular formula C18H15BN2O and a molecular weight of 286.14 g/mol.

Molecular Properties

Compound NameCID 59833656
PubChem CID59833656
Molecular FormulaC18H15BN2O
Molecular Weight286.14 g/mol
Exact Mass286.13
IUPAC Name—
SMILES[B]C(=O)N1CCc2c(c3ccccc3n2-c2ccccc2)C1
InChIInChI=1S/C18H15BN2O/c19-18(22)20-11-10-17-15(12-20)14-8-4-5-9-16(14)21(17)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyIMYWXVWNOQEILP-UHFFFAOYSA-N
XLogP3.28
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59833656?
The IUPAC name of CID 59833656 (CID 59833656) is not available.
What is the SMILES notation for CID 59833656?
The canonical SMILES for CID 59833656 is [B]C(=O)N1CCc2c(c3ccccc3n2-c2ccccc2)C1.
What is the InChIKey of CID 59833656?
The InChIKey is IMYWXVWNOQEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2O/c19-18(22)20-11-10-17-15(12-20)14-8-4-5-9-16(14)21(17)13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of CID 59833656?
CID 59833656 has a molecular weight of 286.14 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59833656 is sourced from PubChem (CID 59833656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).