CID 174456126

C7H10BN4O2 — CID 174456126

IUPAC—
SMILESO.O.[B](c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C7H6BN4.2H2O/c1-2-4-6(5-3-1)8-7-9-11-12-10-7;;/h1-5H,(H,9,10,11,12);2*1H2
InChIKeyVELYBPXRGJMXMO-UHFFFAOYSA-N
MW193.00 g/mol
LogP-2.79
Rot. Bonds2

About CID 174456126

CID 174456126 (PubChem CID 174456126) has the molecular formula C7H10BN4O2 and a molecular weight of 193.00 g/mol.

Molecular Properties

Compound NameCID 174456126
PubChem CID174456126
Molecular FormulaC7H10BN4O2
Molecular Weight193.00 g/mol
Exact Mass193.09
IUPAC Name—
SMILESO.O.[B](c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C7H6BN4.2H2O/c1-2-4-6(5-3-1)8-7-9-11-12-10-7;;/h1-5H,(H,9,10,11,12);2*1H2
InChIKeyVELYBPXRGJMXMO-UHFFFAOYSA-N
XLogP-2.79
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174456126 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 174456126?
The IUPAC name of CID 174456126 (CID 174456126) is not available.
What is the SMILES notation for CID 174456126?
The canonical SMILES for CID 174456126 is O.O.[B](c1ccccc1)c1nn[nH]n1.
What is the InChIKey of CID 174456126?
The InChIKey is VELYBPXRGJMXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BN4.2H2O/c1-2-4-6(5-3-1)8-7-9-11-12-10-7;;/h1-5H,(H,9,10,11,12);2*1H2.
What are the key properties of CID 174456126?
CID 174456126 has a molecular weight of 193.00 g/mol, XLogP of -2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174456126 is sourced from PubChem (CID 174456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).