CID 20776120

CHBNNa — CID 20776120

IUPAC—
SMILES[H]/[C-]=N\[B].[Na+]
InChIInChI=1S/CHBN.Na/c1-3-2;/h1H;/q-1;+1
InChIKeyFITBEMDVYIRPLS-UHFFFAOYSA-N
MW60.83 g/mol
LogP-3.35
Rot. Bonds

About CID 20776120

CID 20776120 (PubChem CID 20776120) has the molecular formula CHBNNa and a molecular weight of 60.83 g/mol.

Molecular Properties

Compound NameCID 20776120
PubChem CID20776120
Molecular FormulaCHBNNa
Molecular Weight60.83 g/mol
Exact Mass61.01
IUPAC Name—
SMILES[H]/[C-]=N\[B].[Na+]
InChIInChI=1S/CHBN.Na/c1-3-2;/h1H;/q-1;+1
InChIKeyFITBEMDVYIRPLS-UHFFFAOYSA-N
XLogP-3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50060.83
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20776120?
The IUPAC name of CID 20776120 (CID 20776120) is not available.
What is the SMILES notation for CID 20776120?
The canonical SMILES for CID 20776120 is [H]/[C-]=N\[B].[Na+].
What is the InChIKey of CID 20776120?
The InChIKey is FITBEMDVYIRPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/CHBN.Na/c1-3-2;/h1H;/q-1;+1.
What are the key properties of CID 20776120?
CID 20776120 has a molecular weight of 60.83 g/mol, XLogP of -3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20776120 is sourced from PubChem (CID 20776120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).