CID 157139175

CBNNa3O3P — CID 157139175

IUPAC—
SMILES[B]C#N.[Na+].[Na+].[Na+].[O-]P([O-])[O-]
InChIInChI=1S/CBN.3Na.O3P/c2-1-3;;;;1-4(2)3/q;3*+1;-3
InChIKeyLLBADRIKLAAIRN-UHFFFAOYSA-N
MW184.77 g/mol
LogP-12.06
Rot. Bonds

About CID 157139175

CID 157139175 (PubChem CID 157139175) has the molecular formula CBNNa3O3P and a molecular weight of 184.77 g/mol.

Molecular Properties

Compound NameCID 157139175
PubChem CID157139175
Molecular FormulaCBNNa3O3P
Molecular Weight184.77 g/mol
Exact Mass184.94
IUPAC Name—
SMILES[B]C#N.[Na+].[Na+].[Na+].[O-]P([O-])[O-]
InChIInChI=1S/CBN.3Na.O3P/c2-1-3;;;;1-4(2)3/q;3*+1;-3
InChIKeyLLBADRIKLAAIRN-UHFFFAOYSA-N
XLogP-12.06
TPSA92.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.77
LogP ≤ 5-12.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157139175?
The IUPAC name of CID 157139175 (CID 157139175) is not available.
What is the SMILES notation for CID 157139175?
The canonical SMILES for CID 157139175 is [B]C#N.[Na+].[Na+].[Na+].[O-]P([O-])[O-].
What is the InChIKey of CID 157139175?
The InChIKey is LLBADRIKLAAIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/CBN.3Na.O3P/c2-1-3;;;;1-4(2)3/q;3*+1;-3.
What are the key properties of CID 157139175?
CID 157139175 has a molecular weight of 184.77 g/mol, XLogP of -12.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157139175 is sourced from PubChem (CID 157139175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).