CID 164681524

C5H7BO — CID 164681524

IUPAC—
SMILES[B]C#CC(C)(C)O
InChIInChI=1S/C5H7BO/c1-5(2,7)3-4-6/h7H,1-2H3
InChIKeyFIHFQSPGIHXSQV-UHFFFAOYSA-N
MW93.92 g/mol
LogP-0.11
Rot. Bonds

About CID 164681524

CID 164681524 (PubChem CID 164681524) has the molecular formula C5H7BO and a molecular weight of 93.92 g/mol.

Molecular Properties

Compound NameCID 164681524
PubChem CID164681524
Molecular FormulaC5H7BO
Molecular Weight93.92 g/mol
Exact Mass94.06
IUPAC Name—
SMILES[B]C#CC(C)(C)O
InChIInChI=1S/C5H7BO/c1-5(2,7)3-4-6/h7H,1-2H3
InChIKeyFIHFQSPGIHXSQV-UHFFFAOYSA-N
XLogP-0.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.92
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164681524?
The IUPAC name of CID 164681524 (CID 164681524) is not available.
What is the SMILES notation for CID 164681524?
The canonical SMILES for CID 164681524 is [B]C#CC(C)(C)O.
What is the InChIKey of CID 164681524?
The InChIKey is FIHFQSPGIHXSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BO/c1-5(2,7)3-4-6/h7H,1-2H3.
What are the key properties of CID 164681524?
CID 164681524 has a molecular weight of 93.92 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164681524 is sourced from PubChem (CID 164681524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).