CID 59248117

C9H13BO2 — CID 59248117

IUPAC—
SMILES[B][C@H]1C[C@@H](O)[C@@](C=C=C)(CO)C1
InChIInChI=1S/C9H13BO2/c1-2-3-9(6-11)5-7(10)4-8(9)12/h3,7-8,11-12H,1,4-6H2/t7-,8+,9+/m0/s1
InChIKeyIUBPZDRZEBXYIC-DJLDLDEBSA-N
MW164.01 g/mol
LogP0.42
Rot. Bonds2

About CID 59248117

CID 59248117 (PubChem CID 59248117) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol.

Molecular Properties

Compound NameCID 59248117
PubChem CID59248117
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name—
SMILES[B][C@H]1C[C@@H](O)[C@@](C=C=C)(CO)C1
InChIInChI=1S/C9H13BO2/c1-2-3-9(6-11)5-7(10)4-8(9)12/h3,7-8,11-12H,1,4-6H2/t7-,8+,9+/m0/s1
InChIKeyIUBPZDRZEBXYIC-DJLDLDEBSA-N
XLogP0.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 50.42
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 59248117?
The IUPAC name of CID 59248117 (CID 59248117) is not available.
What is the SMILES notation for CID 59248117?
The canonical SMILES for CID 59248117 is [B][C@H]1C[C@@H](O)[C@@](C=C=C)(CO)C1.
What is the InChIKey of CID 59248117?
The InChIKey is IUBPZDRZEBXYIC-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H13BO2/c1-2-3-9(6-11)5-7(10)4-8(9)12/h3,7-8,11-12H,1,4-6H2/t7-,8+,9+/m0/s1.
What are the key properties of CID 59248117?
CID 59248117 has a molecular weight of 164.01 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59248117 is sourced from PubChem (CID 59248117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).