CID 57245472

C8H6BN4O2 — CID 57245472

IUPAC—
SMILES[B](Oc1cncnc1)Oc1cncnc1
InChIInChI=1S/C8H6BN4O2/c1-7(2-11-5-10-1)14-9-15-8-3-12-6-13-4-8/h1-6H
InChIKeyUJPVLQHTSFWRTC-UHFFFAOYSA-N
MW200.97 g/mol
LogP0.26
Rot. Bonds4

About CID 57245472

CID 57245472 (PubChem CID 57245472) has the molecular formula C8H6BN4O2 and a molecular weight of 200.97 g/mol.

Molecular Properties

Compound NameCID 57245472
PubChem CID57245472
Molecular FormulaC8H6BN4O2
Molecular Weight200.97 g/mol
Exact Mass201.06
IUPAC Name—
SMILES[B](Oc1cncnc1)Oc1cncnc1
InChIInChI=1S/C8H6BN4O2/c1-7(2-11-5-10-1)14-9-15-8-3-12-6-13-4-8/h1-6H
InChIKeyUJPVLQHTSFWRTC-UHFFFAOYSA-N
XLogP0.26
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.97
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 57245472 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 57245472?
The IUPAC name of CID 57245472 (CID 57245472) is not available.
What is the SMILES notation for CID 57245472?
The canonical SMILES for CID 57245472 is [B](Oc1cncnc1)Oc1cncnc1.
What is the InChIKey of CID 57245472?
The InChIKey is UJPVLQHTSFWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN4O2/c1-7(2-11-5-10-1)14-9-15-8-3-12-6-13-4-8/h1-6H.
What are the key properties of CID 57245472?
CID 57245472 has a molecular weight of 200.97 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57245472 is sourced from PubChem (CID 57245472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).