CID 59333092

C6H9BN4O — CID 59333092

IUPAC—
SMILES[B]c1[nH]nc(NC(=O)CN)c1C
InChIInChI=1S/C6H9BN4O/c1-3-5(7)10-11-6(3)9-4(12)2-8/h2,8H2,1H3,(H2,9,10,11,12)
InChIKeyLAFCTZOZPPXYLJ-UHFFFAOYSA-N
MW163.98 g/mol
LogP-1.59
Rot. Bonds2

About CID 59333092

CID 59333092 (PubChem CID 59333092) has the molecular formula C6H9BN4O and a molecular weight of 163.98 g/mol.

Molecular Properties

Compound NameCID 59333092
PubChem CID59333092
Molecular FormulaC6H9BN4O
Molecular Weight163.98 g/mol
Exact Mass164.09
IUPAC Name—
SMILES[B]c1[nH]nc(NC(=O)CN)c1C
InChIInChI=1S/C6H9BN4O/c1-3-5(7)10-11-6(3)9-4(12)2-8/h2,8H2,1H3,(H2,9,10,11,12)
InChIKeyLAFCTZOZPPXYLJ-UHFFFAOYSA-N
XLogP-1.59
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.98
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 59333092 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 59333092?
The IUPAC name of CID 59333092 (CID 59333092) is not available.
What is the SMILES notation for CID 59333092?
The canonical SMILES for CID 59333092 is [B]c1[nH]nc(NC(=O)CN)c1C.
What is the InChIKey of CID 59333092?
The InChIKey is LAFCTZOZPPXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN4O/c1-3-5(7)10-11-6(3)9-4(12)2-8/h2,8H2,1H3,(H2,9,10,11,12).
What are the key properties of CID 59333092?
CID 59333092 has a molecular weight of 163.98 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59333092 is sourced from PubChem (CID 59333092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).