CID 167680665

C6H11BO2 — CID 167680665

IUPAC—
SMILES[B][C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C6H11BO2/c7-5-1-4(3-8)6(9)2-5/h4-6,8-9H,1-3H2/t4-,5-,6+/m1/s1
InChIKeySBBPHNIIQHSQPG-PBXRRBTRSA-N
MW125.96 g/mol
LogP-0.29
Rot. Bonds1

About CID 167680665

CID 167680665 (PubChem CID 167680665) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 167680665
PubChem CID167680665
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B][C@@H]1C[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C6H11BO2/c7-5-1-4(3-8)6(9)2-5/h4-6,8-9H,1-3H2/t4-,5-,6+/m1/s1
InChIKeySBBPHNIIQHSQPG-PBXRRBTRSA-N
XLogP-0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 167680665?
The IUPAC name of CID 167680665 (CID 167680665) is not available.
What is the SMILES notation for CID 167680665?
The canonical SMILES for CID 167680665 is [B][C@@H]1C[C@H](CO)[C@@H](O)C1.
What is the InChIKey of CID 167680665?
The InChIKey is SBBPHNIIQHSQPG-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H11BO2/c7-5-1-4(3-8)6(9)2-5/h4-6,8-9H,1-3H2/t4-,5-,6+/m1/s1.
What are the key properties of CID 167680665?
CID 167680665 has a molecular weight of 125.96 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167680665 is sourced from PubChem (CID 167680665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).