CID 88859668

C6H2B2N2 — CID 88859668

IUPAC—
SMILES[B]c1cnc(C#N)c([B])c1
InChIInChI=1S/C6H2B2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
InChIKeyCZFGBRQTDLUAKC-UHFFFAOYSA-N
MW123.72 g/mol
LogP-1.46
Rot. Bonds

About CID 88859668

CID 88859668 (PubChem CID 88859668) has the molecular formula C6H2B2N2 and a molecular weight of 123.72 g/mol.

Molecular Properties

Compound NameCID 88859668
PubChem CID88859668
Molecular FormulaC6H2B2N2
Molecular Weight123.72 g/mol
Exact Mass124.04
IUPAC Name—
SMILES[B]c1cnc(C#N)c([B])c1
InChIInChI=1S/C6H2B2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
InChIKeyCZFGBRQTDLUAKC-UHFFFAOYSA-N
XLogP-1.46
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.72
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88859668?
The IUPAC name of CID 88859668 (CID 88859668) is not available.
What is the SMILES notation for CID 88859668?
The canonical SMILES for CID 88859668 is [B]c1cnc(C#N)c([B])c1.
What is the InChIKey of CID 88859668?
The InChIKey is CZFGBRQTDLUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2B2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H.
What are the key properties of CID 88859668?
CID 88859668 has a molecular weight of 123.72 g/mol, XLogP of -1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88859668 is sourced from PubChem (CID 88859668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).