CID 21364089

C12H11BN2O2 — CID 21364089

IUPAC—
SMILES[B]C(=O)NCc1ccc2cc(C)cc(=O)n2c1
InChIInChI=1S/C12H11BN2O2/c1-8-4-10-3-2-9(6-14-12(13)17)7-15(10)11(16)5-8/h2-5,7H,6H2,1H3,(H,14,17)
InChIKeyVBAVPVJABRJQTI-UHFFFAOYSA-N
MW226.04 g/mol
LogP0.99
Rot. Bonds2

About CID 21364089

CID 21364089 (PubChem CID 21364089) has the molecular formula C12H11BN2O2 and a molecular weight of 226.04 g/mol.

Molecular Properties

Compound NameCID 21364089
PubChem CID21364089
Molecular FormulaC12H11BN2O2
Molecular Weight226.04 g/mol
Exact Mass226.09
IUPAC Name—
SMILES[B]C(=O)NCc1ccc2cc(C)cc(=O)n2c1
InChIInChI=1S/C12H11BN2O2/c1-8-4-10-3-2-9(6-14-12(13)17)7-15(10)11(16)5-8/h2-5,7H,6H2,1H3,(H,14,17)
InChIKeyVBAVPVJABRJQTI-UHFFFAOYSA-N
XLogP0.99
TPSA50.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 21364089 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 21364089?
The IUPAC name of CID 21364089 (CID 21364089) is not available.
What is the SMILES notation for CID 21364089?
The canonical SMILES for CID 21364089 is [B]C(=O)NCc1ccc2cc(C)cc(=O)n2c1.
What is the InChIKey of CID 21364089?
The InChIKey is VBAVPVJABRJQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O2/c1-8-4-10-3-2-9(6-14-12(13)17)7-15(10)11(16)5-8/h2-5,7H,6H2,1H3,(H,14,17).
What are the key properties of CID 21364089?
CID 21364089 has a molecular weight of 226.04 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21364089 is sourced from PubChem (CID 21364089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).