CID 134904447

C3H6BN2- — CID 134904447

IUPAC—
SMILESCN(C)[B-]C#N
InChIInChI=1S/C3H6BN2/c1-6(2)4-3-5/h1-2H3/q-1
InChIKeyRITQZNZPDSKQTK-UHFFFAOYSA-N
MW80.91 g/mol
LogP-0.35
Rot. Bonds1

About CID 134904447

CID 134904447 (PubChem CID 134904447) has the molecular formula C3H6BN2- and a molecular weight of 80.91 g/mol.

Molecular Properties

Compound NameCID 134904447
PubChem CID134904447
Molecular FormulaC3H6BN2-
Molecular Weight80.91 g/mol
Exact Mass81.06
IUPAC Name—
SMILESCN(C)[B-]C#N
InChIInChI=1S/C3H6BN2/c1-6(2)4-3-5/h1-2H3/q-1
InChIKeyRITQZNZPDSKQTK-UHFFFAOYSA-N
XLogP-0.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.91
LogP ≤ 5-0.35
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 134904447?
The IUPAC name of CID 134904447 (CID 134904447) is not available.
What is the SMILES notation for CID 134904447?
The canonical SMILES for CID 134904447 is CN(C)[B-]C#N.
What is the InChIKey of CID 134904447?
The InChIKey is RITQZNZPDSKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BN2/c1-6(2)4-3-5/h1-2H3/q-1.
What are the key properties of CID 134904447?
CID 134904447 has a molecular weight of 80.91 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134904447 is sourced from PubChem (CID 134904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).