CID 174121542

C3H6BO4 — CID 174121542

IUPAC—
SMILESO[B]OC1OCCO1
InChIInChI=1S/C3H6BO4/c5-4-8-3-6-1-2-7-3/h3,5H,1-2H2
InChIKeyQBTKPVHUAPMEKP-UHFFFAOYSA-N
MW116.89 g/mol
LogP-1.14
Rot. Bonds2

About CID 174121542

CID 174121542 (PubChem CID 174121542) has the molecular formula C3H6BO4 and a molecular weight of 116.89 g/mol.

Molecular Properties

Compound NameCID 174121542
PubChem CID174121542
Molecular FormulaC3H6BO4
Molecular Weight116.89 g/mol
Exact Mass117.04
IUPAC Name—
SMILESO[B]OC1OCCO1
InChIInChI=1S/C3H6BO4/c5-4-8-3-6-1-2-7-3/h3,5H,1-2H2
InChIKeyQBTKPVHUAPMEKP-UHFFFAOYSA-N
XLogP-1.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.89
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 174121542?
The IUPAC name of CID 174121542 (CID 174121542) is not available.
What is the SMILES notation for CID 174121542?
The canonical SMILES for CID 174121542 is O[B]OC1OCCO1.
What is the InChIKey of CID 174121542?
The InChIKey is QBTKPVHUAPMEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BO4/c5-4-8-3-6-1-2-7-3/h3,5H,1-2H2.
What are the key properties of CID 174121542?
CID 174121542 has a molecular weight of 116.89 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121542 is sourced from PubChem (CID 174121542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).