CID 87430363

C6H3BN4 — CID 87430363

IUPAC—
SMILES[B]c1[nH]c(N)c(C#N)c1C#N
InChIInChI=1S/C6H3BN4/c7-5-3(1-8)4(2-9)6(10)11-5/h11H,10H2
InChIKeyUDTOULMCHFEIQI-UHFFFAOYSA-N
MW141.93 g/mol
LogP-0.87
Rot. Bonds

About CID 87430363

CID 87430363 (PubChem CID 87430363) has the molecular formula C6H3BN4 and a molecular weight of 141.93 g/mol.

Molecular Properties

Compound NameCID 87430363
PubChem CID87430363
Molecular FormulaC6H3BN4
Molecular Weight141.93 g/mol
Exact Mass142.05
IUPAC Name—
SMILES[B]c1[nH]c(N)c(C#N)c1C#N
InChIInChI=1S/C6H3BN4/c7-5-3(1-8)4(2-9)6(10)11-5/h11H,10H2
InChIKeyUDTOULMCHFEIQI-UHFFFAOYSA-N
XLogP-0.87
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.93
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
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 87430363?
The IUPAC name of CID 87430363 (CID 87430363) is not available.
What is the SMILES notation for CID 87430363?
The canonical SMILES for CID 87430363 is [B]c1[nH]c(N)c(C#N)c1C#N.
What is the InChIKey of CID 87430363?
The InChIKey is UDTOULMCHFEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BN4/c7-5-3(1-8)4(2-9)6(10)11-5/h11H,10H2.
What are the key properties of CID 87430363?
CID 87430363 has a molecular weight of 141.93 g/mol, XLogP of -0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87430363 is sourced from PubChem (CID 87430363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).