CID 176706705

C8H5B2N3 — CID 176706705

IUPAC—
SMILES[B]c1nc(-c2ccccn2)[nH]c1[B]
InChIInChI=1S/C8H5B2N3/c9-6-7(10)13-8(12-6)5-3-1-2-4-11-5/h1-4H,(H,12,13)
InChIKeyNZRYUTXLQYKBDJ-UHFFFAOYSA-N
MW164.77 g/mol
LogP-0.94
Rot. Bonds1

About CID 176706705

CID 176706705 (PubChem CID 176706705) has the molecular formula C8H5B2N3 and a molecular weight of 164.77 g/mol.

Molecular Properties

Compound NameCID 176706705
PubChem CID176706705
Molecular FormulaC8H5B2N3
Molecular Weight164.77 g/mol
Exact Mass165.07
IUPAC Name—
SMILES[B]c1nc(-c2ccccn2)[nH]c1[B]
InChIInChI=1S/C8H5B2N3/c9-6-7(10)13-8(12-6)5-3-1-2-4-11-5/h1-4H,(H,12,13)
InChIKeyNZRYUTXLQYKBDJ-UHFFFAOYSA-N
XLogP-0.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.77
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 137263617
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
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2-pyridin-2-ylpyridine;rhenium;tetrachloride
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Frequently Asked Questions

What is the IUPAC name of CID 176706705?
The IUPAC name of CID 176706705 (CID 176706705) is not available.
What is the SMILES notation for CID 176706705?
The canonical SMILES for CID 176706705 is [B]c1nc(-c2ccccn2)[nH]c1[B].
What is the InChIKey of CID 176706705?
The InChIKey is NZRYUTXLQYKBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5B2N3/c9-6-7(10)13-8(12-6)5-3-1-2-4-11-5/h1-4H,(H,12,13).
What are the key properties of CID 176706705?
CID 176706705 has a molecular weight of 164.77 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176706705 is sourced from PubChem (CID 176706705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).