CID 89194615

C6H4BN3 — CID 89194615

IUPAC—
SMILES[B]c1cc(N)cnc1C#N
InChIInChI=1S/C6H4BN3/c7-5-1-4(9)3-10-6(5)2-8/h1,3H,9H2
InChIKeyXRDTZVXYAGUJLL-UHFFFAOYSA-N
MW128.93 g/mol
LogP-0.67
Rot. Bonds

About CID 89194615

CID 89194615 (PubChem CID 89194615) has the molecular formula C6H4BN3 and a molecular weight of 128.93 g/mol.

Molecular Properties

Compound NameCID 89194615
PubChem CID89194615
Molecular FormulaC6H4BN3
Molecular Weight128.93 g/mol
Exact Mass129.05
IUPAC Name—
SMILES[B]c1cc(N)cnc1C#N
InChIInChI=1S/C6H4BN3/c7-5-1-4(9)3-10-6(5)2-8/h1,3H,9H2
InChIKeyXRDTZVXYAGUJLL-UHFFFAOYSA-N
XLogP-0.67
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.93
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 89194615?
The IUPAC name of CID 89194615 (CID 89194615) is not available.
What is the SMILES notation for CID 89194615?
The canonical SMILES for CID 89194615 is [B]c1cc(N)cnc1C#N.
What is the InChIKey of CID 89194615?
The InChIKey is XRDTZVXYAGUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BN3/c7-5-1-4(9)3-10-6(5)2-8/h1,3H,9H2.
What are the key properties of CID 89194615?
CID 89194615 has a molecular weight of 128.93 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89194615 is sourced from PubChem (CID 89194615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).