CID 166123273

C4H4B2N2O — CID 166123273

IUPAC—
SMILES[B]C([B])(O)n1cccn1
InChIInChI=1S/C4H4B2N2O/c5-4(6,9)8-3-1-2-7-8/h1-3,9H
InChIKeyYTDNQGLSORFWGN-UHFFFAOYSA-N
MW117.71 g/mol
LogP-1.22
Rot. Bonds1

About CID 166123273

CID 166123273 (PubChem CID 166123273) has the molecular formula C4H4B2N2O and a molecular weight of 117.71 g/mol.

Molecular Properties

Compound NameCID 166123273
PubChem CID166123273
Molecular FormulaC4H4B2N2O
Molecular Weight117.71 g/mol
Exact Mass118.05
IUPAC Name—
SMILES[B]C([B])(O)n1cccn1
InChIInChI=1S/C4H4B2N2O/c5-4(6,9)8-3-1-2-7-8/h1-3,9H
InChIKeyYTDNQGLSORFWGN-UHFFFAOYSA-N
XLogP-1.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.71
LogP ≤ 5-1.22
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 166123273?
The IUPAC name of CID 166123273 (CID 166123273) is not available.
What is the SMILES notation for CID 166123273?
The canonical SMILES for CID 166123273 is [B]C([B])(O)n1cccn1.
What is the InChIKey of CID 166123273?
The InChIKey is YTDNQGLSORFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4B2N2O/c5-4(6,9)8-3-1-2-7-8/h1-3,9H.
What are the key properties of CID 166123273?
CID 166123273 has a molecular weight of 117.71 g/mol, XLogP of -1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166123273 is sourced from PubChem (CID 166123273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).