CID 166089440

C11H12BN3O — CID 166089440

IUPAC—
SMILES[B]c1cccc(OCc2cnc(C)n2C)n1
InChIInChI=1S/C11H12BN3O/c1-8-13-6-9(15(8)2)7-16-11-5-3-4-10(12)14-11/h3-6H,7H2,1-2H3
InChIKeyQYTFTFZYZJCQOU-UHFFFAOYSA-N
MW213.05 g/mol
LogP0.50
Rot. Bonds3

About CID 166089440

CID 166089440 (PubChem CID 166089440) has the molecular formula C11H12BN3O and a molecular weight of 213.05 g/mol.

Molecular Properties

Compound NameCID 166089440
PubChem CID166089440
Molecular FormulaC11H12BN3O
Molecular Weight213.05 g/mol
Exact Mass213.11
IUPAC Name—
SMILES[B]c1cccc(OCc2cnc(C)n2C)n1
InChIInChI=1S/C11H12BN3O/c1-8-13-6-9(15(8)2)7-16-11-5-3-4-10(12)14-11/h3-6H,7H2,1-2H3
InChIKeyQYTFTFZYZJCQOU-UHFFFAOYSA-N
XLogP0.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 166089440 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 166089440?
The IUPAC name of CID 166089440 (CID 166089440) is not available.
What is the SMILES notation for CID 166089440?
The canonical SMILES for CID 166089440 is [B]c1cccc(OCc2cnc(C)n2C)n1.
What is the InChIKey of CID 166089440?
The InChIKey is QYTFTFZYZJCQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O/c1-8-13-6-9(15(8)2)7-16-11-5-3-4-10(12)14-11/h3-6H,7H2,1-2H3.
What are the key properties of CID 166089440?
CID 166089440 has a molecular weight of 213.05 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166089440 is sourced from PubChem (CID 166089440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).