CID 59933890

C8H9BNO — CID 59933890

IUPAC—
SMILESCNC(=O)[B]c1ccccc1
InChIInChI=1S/C8H9BNO/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11)
InChIKeyLLIZGXOACCFUGF-UHFFFAOYSA-N
MW145.98 g/mol
LogP0.36
Rot. Bonds2

About CID 59933890

CID 59933890 (PubChem CID 59933890) has the molecular formula C8H9BNO and a molecular weight of 145.98 g/mol.

Molecular Properties

Compound NameCID 59933890
PubChem CID59933890
Molecular FormulaC8H9BNO
Molecular Weight145.98 g/mol
Exact Mass146.08
IUPAC Name—
SMILESCNC(=O)[B]c1ccccc1
InChIInChI=1S/C8H9BNO/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11)
InChIKeyLLIZGXOACCFUGF-UHFFFAOYSA-N
XLogP0.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.98
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 59933890?
The IUPAC name of CID 59933890 (CID 59933890) is not available.
What is the SMILES notation for CID 59933890?
The canonical SMILES for CID 59933890 is CNC(=O)[B]c1ccccc1.
What is the InChIKey of CID 59933890?
The InChIKey is LLIZGXOACCFUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BNO/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11).
What are the key properties of CID 59933890?
CID 59933890 has a molecular weight of 145.98 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59933890 is sourced from PubChem (CID 59933890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).