CID 90821447

C5H6BNO — CID 90821447

IUPAC—
SMILES[B]C1C=NC(=O)CC1
InChIInChI=1S/C5H6BNO/c6-4-1-2-5(8)7-3-4/h3-4H,1-2H2
InChIKeyVLNIJPISHZNKAB-UHFFFAOYSA-N
MW106.92 g/mol
LogP0.33
Rot. Bonds

About CID 90821447

CID 90821447 (PubChem CID 90821447) has the molecular formula C5H6BNO and a molecular weight of 106.92 g/mol.

Molecular Properties

Compound NameCID 90821447
PubChem CID90821447
Molecular FormulaC5H6BNO
Molecular Weight106.92 g/mol
Exact Mass107.05
IUPAC Name—
SMILES[B]C1C=NC(=O)CC1
InChIInChI=1S/C5H6BNO/c6-4-1-2-5(8)7-3-4/h3-4H,1-2H2
InChIKeyVLNIJPISHZNKAB-UHFFFAOYSA-N
XLogP0.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.92
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 90821447?
The IUPAC name of CID 90821447 (CID 90821447) is not available.
What is the SMILES notation for CID 90821447?
The canonical SMILES for CID 90821447 is [B]C1C=NC(=O)CC1.
What is the InChIKey of CID 90821447?
The InChIKey is VLNIJPISHZNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BNO/c6-4-1-2-5(8)7-3-4/h3-4H,1-2H2.
What are the key properties of CID 90821447?
CID 90821447 has a molecular weight of 106.92 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90821447 is sourced from PubChem (CID 90821447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).