CID 155722884

C18H24BNO3 — CID 155722884

IUPAC—
SMILESCC(C)(O)C(C)(C)O.[B]c1ccc(Oc2cccc(C)n2)cc1
InChIInChI=1S/C12H10BNO.C6H14O2/c1-9-3-2-4-12(14-9)15-11-7-5-10(13)6-8-11;1-5(2,7)6(3,4)8/h2-8H,1H3;7-8H,1-4H3
InChIKeyZJEGGSXFHSPKQJ-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.50
Rot. Bonds3

About CID 155722884

CID 155722884 (PubChem CID 155722884) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol.

Molecular Properties

Compound NameCID 155722884
PubChem CID155722884
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.[B]c1ccc(Oc2cccc(C)n2)cc1
InChIInChI=1S/C12H10BNO.C6H14O2/c1-9-3-2-4-12(14-9)15-11-7-5-10(13)6-8-11;1-5(2,7)6(3,4)8/h2-8H,1H3;7-8H,1-4H3
InChIKeyZJEGGSXFHSPKQJ-UHFFFAOYSA-N
XLogP2.50
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 155722884?
The IUPAC name of CID 155722884 (CID 155722884) is not available.
What is the SMILES notation for CID 155722884?
The canonical SMILES for CID 155722884 is CC(C)(O)C(C)(C)O.[B]c1ccc(Oc2cccc(C)n2)cc1.
What is the InChIKey of CID 155722884?
The InChIKey is ZJEGGSXFHSPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BNO.C6H14O2/c1-9-3-2-4-12(14-9)15-11-7-5-10(13)6-8-11;1-5(2,7)6(3,4)8/h2-8H,1H3;7-8H,1-4H3.
What are the key properties of CID 155722884?
CID 155722884 has a molecular weight of 313.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155722884 is sourced from PubChem (CID 155722884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).