CID 89046672

C6H11BO3 — CID 89046672

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)C(O)C1C
InChIInChI=1S/C6H11BO3/c1-3-5(9)4(2-8)10-6(3)7/h3-6,8-9H,2H2,1H3/t3?,4-,5?,6-/m1/s1
InChIKeyNVIWXPBPUGGQMD-MUTXJXMQSA-N
MW141.96 g/mol
LogP-1.13
Rot. Bonds1

About CID 89046672

CID 89046672 (PubChem CID 89046672) has the molecular formula C6H11BO3 and a molecular weight of 141.96 g/mol.

Molecular Properties

Compound NameCID 89046672
PubChem CID89046672
Molecular FormulaC6H11BO3
Molecular Weight141.96 g/mol
Exact Mass142.08
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)C(O)C1C
InChIInChI=1S/C6H11BO3/c1-3-5(9)4(2-8)10-6(3)7/h3-6,8-9H,2H2,1H3/t3?,4-,5?,6-/m1/s1
InChIKeyNVIWXPBPUGGQMD-MUTXJXMQSA-N
XLogP-1.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.96
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 89046672?
The IUPAC name of CID 89046672 (CID 89046672) is not available.
What is the SMILES notation for CID 89046672?
The canonical SMILES for CID 89046672 is [B][C@@H]1O[C@H](CO)C(O)C1C.
What is the InChIKey of CID 89046672?
The InChIKey is NVIWXPBPUGGQMD-MUTXJXMQSA-N. The full InChI is InChI=1S/C6H11BO3/c1-3-5(9)4(2-8)10-6(3)7/h3-6,8-9H,2H2,1H3/t3?,4-,5?,6-/m1/s1.
What are the key properties of CID 89046672?
CID 89046672 has a molecular weight of 141.96 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89046672 is sourced from PubChem (CID 89046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).