CID 58036236

C10H8BN6 — CID 58036236

IUPAC—
SMILES[B]1N(c2ncccn2)C=CN1c1ncccn1
InChIInChI=1S/C10H8BN6/c1-3-12-9(13-4-1)16-7-8-17(11-16)10-14-5-2-6-15-10/h1-8H
InChIKeyQAESIBHVQUOEKM-UHFFFAOYSA-N
MW223.03 g/mol
LogP0.60
Rot. Bonds2

About CID 58036236

CID 58036236 (PubChem CID 58036236) has the molecular formula C10H8BN6 and a molecular weight of 223.03 g/mol.

Molecular Properties

Compound NameCID 58036236
PubChem CID58036236
Molecular FormulaC10H8BN6
Molecular Weight223.03 g/mol
Exact Mass223.09
IUPAC Name—
SMILES[B]1N(c2ncccn2)C=CN1c1ncccn1
InChIInChI=1S/C10H8BN6/c1-3-12-9(13-4-1)16-7-8-17(11-16)10-14-5-2-6-15-10/h1-8H
InChIKeyQAESIBHVQUOEKM-UHFFFAOYSA-N
XLogP0.60
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58036236?
The IUPAC name of CID 58036236 (CID 58036236) is not available.
What is the SMILES notation for CID 58036236?
The canonical SMILES for CID 58036236 is [B]1N(c2ncccn2)C=CN1c1ncccn1.
What is the InChIKey of CID 58036236?
The InChIKey is QAESIBHVQUOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN6/c1-3-12-9(13-4-1)16-7-8-17(11-16)10-14-5-2-6-15-10/h1-8H.
What are the key properties of CID 58036236?
CID 58036236 has a molecular weight of 223.03 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036236 is sourced from PubChem (CID 58036236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).