CID 89271896

C14H11BN2O4 — CID 89271896

IUPAC—
SMILES[B]c1ccc(CC2=CC(=O)OC3NC(=O)NC(=O)C23)cc1
InChIInChI=1S/C14H11BN2O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6,11,13H,5H2,(H2,16,17,19,20)
InChIKeyXJIJJLQWSCYDFW-UHFFFAOYSA-N
MW282.06 g/mol
LogP-0.71
Rot. Bonds2

About CID 89271896

CID 89271896 (PubChem CID 89271896) has the molecular formula C14H11BN2O4 and a molecular weight of 282.06 g/mol.

Molecular Properties

Compound NameCID 89271896
PubChem CID89271896
Molecular FormulaC14H11BN2O4
Molecular Weight282.06 g/mol
Exact Mass282.08
IUPAC Name—
SMILES[B]c1ccc(CC2=CC(=O)OC3NC(=O)NC(=O)C23)cc1
InChIInChI=1S/C14H11BN2O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6,11,13H,5H2,(H2,16,17,19,20)
InChIKeyXJIJJLQWSCYDFW-UHFFFAOYSA-N
XLogP-0.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89271896 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89271896?
The IUPAC name of CID 89271896 (CID 89271896) is not available.
What is the SMILES notation for CID 89271896?
The canonical SMILES for CID 89271896 is [B]c1ccc(CC2=CC(=O)OC3NC(=O)NC(=O)C23)cc1.
What is the InChIKey of CID 89271896?
The InChIKey is XJIJJLQWSCYDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O4/c15-9-3-1-7(2-4-9)5-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-4,6,11,13H,5H2,(H2,16,17,19,20).
What are the key properties of CID 89271896?
CID 89271896 has a molecular weight of 282.06 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89271896 is sourced from PubChem (CID 89271896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).