CID 140504974

C6H11BO3 — CID 140504974

IUPAC—
SMILES[B][C@@H]1C[C@H](CO)[C@@H](O)C1O
InChIInChI=1S/C6H11BO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2H2/t3-,4-,5-,6?/m1/s1
InChIKeyFEZQZDPZAFMXIR-JDJSBBGDSA-N
MW141.96 g/mol
LogP-1.32
Rot. Bonds1

About CID 140504974

CID 140504974 (PubChem CID 140504974) has the molecular formula C6H11BO3 and a molecular weight of 141.96 g/mol.

Molecular Properties

Compound NameCID 140504974
PubChem CID140504974
Molecular FormulaC6H11BO3
Molecular Weight141.96 g/mol
Exact Mass142.08
IUPAC Name—
SMILES[B][C@@H]1C[C@H](CO)[C@@H](O)C1O
InChIInChI=1S/C6H11BO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2H2/t3-,4-,5-,6?/m1/s1
InChIKeyFEZQZDPZAFMXIR-JDJSBBGDSA-N
XLogP-1.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.96
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
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 140504974?
The IUPAC name of CID 140504974 (CID 140504974) is not available.
What is the SMILES notation for CID 140504974?
The canonical SMILES for CID 140504974 is [B][C@@H]1C[C@H](CO)[C@@H](O)C1O.
What is the InChIKey of CID 140504974?
The InChIKey is FEZQZDPZAFMXIR-JDJSBBGDSA-N. The full InChI is InChI=1S/C6H11BO3/c7-4-1-3(2-8)5(9)6(4)10/h3-6,8-10H,1-2H2/t3-,4-,5-,6?/m1/s1.
What are the key properties of CID 140504974?
CID 140504974 has a molecular weight of 141.96 g/mol, XLogP of -1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140504974 is sourced from PubChem (CID 140504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).