CID 59544138

C4H5BO — CID 59544138

IUPAC—
SMILES[B]/C=C/C(C)=O
InChIInChI=1S/C4H5BO/c1-4(6)2-3-5/h2-3H,1H3/b3-2+
InChIKeyOSPWNSPHFZNQDD-NSCUHMNNSA-N
MW79.89 g/mol
LogP0.26
Rot. Bonds1

About CID 59544138

CID 59544138 (PubChem CID 59544138) has the molecular formula C4H5BO and a molecular weight of 79.89 g/mol.

Molecular Properties

Compound NameCID 59544138
PubChem CID59544138
Molecular FormulaC4H5BO
Molecular Weight79.89 g/mol
Exact Mass80.04
IUPAC Name—
SMILES[B]/C=C/C(C)=O
InChIInChI=1S/C4H5BO/c1-4(6)2-3-5/h2-3H,1H3/b3-2+
InChIKeyOSPWNSPHFZNQDD-NSCUHMNNSA-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 59544138?
The IUPAC name of CID 59544138 (CID 59544138) is not available.
What is the SMILES notation for CID 59544138?
The canonical SMILES for CID 59544138 is [B]/C=C/C(C)=O.
What is the InChIKey of CID 59544138?
The InChIKey is OSPWNSPHFZNQDD-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5BO/c1-4(6)2-3-5/h2-3H,1H3/b3-2+.
What are the key properties of CID 59544138?
CID 59544138 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 59544138 is sourced from PubChem (CID 59544138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).