CID 21340797

C3H2BNO — CID 21340797

IUPAC—
SMILES[B]C(=O)C[N+]#[C-]
InChIInChI=1S/C3H2BNO/c1-5-2-3(4)6/h2H2
InChIKeyASIANYZVRBDCSJ-UHFFFAOYSA-N
MW78.87 g/mol
LogP-0.40
Rot. Bonds1

About CID 21340797

CID 21340797 (PubChem CID 21340797) has the molecular formula C3H2BNO and a molecular weight of 78.87 g/mol.

Molecular Properties

Compound NameCID 21340797
PubChem CID21340797
Molecular FormulaC3H2BNO
Molecular Weight78.87 g/mol
Exact Mass79.02
IUPAC Name—
SMILES[B]C(=O)C[N+]#[C-]
InChIInChI=1S/C3H2BNO/c1-5-2-3(4)6/h2H2
InChIKeyASIANYZVRBDCSJ-UHFFFAOYSA-N
XLogP-0.40
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.87
LogP ≤ 5-0.40
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 21340797?
The IUPAC name of CID 21340797 (CID 21340797) is not available.
What is the SMILES notation for CID 21340797?
The canonical SMILES for CID 21340797 is [B]C(=O)C[N+]#[C-].
What is the InChIKey of CID 21340797?
The InChIKey is ASIANYZVRBDCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BNO/c1-5-2-3(4)6/h2H2.
What are the key properties of CID 21340797?
CID 21340797 has a molecular weight of 78.87 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21340797 is sourced from PubChem (CID 21340797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).