CID 140590394

C5H5BO — CID 140590394

IUPAC—
SMILES[B]c1coc(C)c1
InChIInChI=1S/C5H5BO/c1-4-2-5(6)3-7-4/h2-3H,1H3
InChIKeyIJTXSALQQUVSCV-UHFFFAOYSA-N
MW91.91 g/mol
LogP0.38
Rot. Bonds

About CID 140590394

CID 140590394 (PubChem CID 140590394) has the molecular formula C5H5BO and a molecular weight of 91.91 g/mol.

Molecular Properties

Compound NameCID 140590394
PubChem CID140590394
Molecular FormulaC5H5BO
Molecular Weight91.91 g/mol
Exact Mass92.04
IUPAC Name—
SMILES[B]c1coc(C)c1
InChIInChI=1S/C5H5BO/c1-4-2-5(6)3-7-4/h2-3H,1H3
InChIKeyIJTXSALQQUVSCV-UHFFFAOYSA-N
XLogP0.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.91
LogP ≤ 50.38
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 140590394?
The IUPAC name of CID 140590394 (CID 140590394) is not available.
What is the SMILES notation for CID 140590394?
The canonical SMILES for CID 140590394 is [B]c1coc(C)c1.
What is the InChIKey of CID 140590394?
The InChIKey is IJTXSALQQUVSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BO/c1-4-2-5(6)3-7-4/h2-3H,1H3.
What are the key properties of CID 140590394?
CID 140590394 has a molecular weight of 91.91 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140590394 is sourced from PubChem (CID 140590394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).