CID 23396052

C4H5BO — CID 23396052

IUPAC—
SMILES[B]C(=C)C(C)=O
InChIInChI=1S/C4H5BO/c1-3(5)4(2)6/h1H2,2H3
InChIKeyOXMWBYXZDJZDON-UHFFFAOYSA-N
MW79.89 g/mol
LogP0.26
Rot. Bonds1

About CID 23396052

CID 23396052 (PubChem CID 23396052) has the molecular formula C4H5BO and a molecular weight of 79.89 g/mol.

Molecular Properties

Compound NameCID 23396052
PubChem CID23396052
Molecular FormulaC4H5BO
Molecular Weight79.89 g/mol
Exact Mass80.04
IUPAC Name—
SMILES[B]C(=C)C(C)=O
InChIInChI=1S/C4H5BO/c1-3(5)4(2)6/h1H2,2H3
InChIKeyOXMWBYXZDJZDON-UHFFFAOYSA-N
XLogP0.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.89
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23396052?
The IUPAC name of CID 23396052 (CID 23396052) is not available.
What is the SMILES notation for CID 23396052?
The canonical SMILES for CID 23396052 is [B]C(=C)C(C)=O.
What is the InChIKey of CID 23396052?
The InChIKey is OXMWBYXZDJZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BO/c1-3(5)4(2)6/h1H2,2H3.
What are the key properties of CID 23396052?
CID 23396052 has a molecular weight of 79.89 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23396052 is sourced from PubChem (CID 23396052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).