CID 59786595

C9H8B — CID 59786595

IUPAC—
SMILES[2H][B]c1ccccc1C#CC
InChIInChI=1S/C9H8B/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,1H3/i10D
InChIKeyJQHLTUDOHLLREQ-MMIHMFRQSA-N
MW127.98 g/mol
LogP0.58
Rot. Bonds1

About CID 59786595

CID 59786595 (PubChem CID 59786595) has the molecular formula C9H8B and a molecular weight of 127.98 g/mol.

Molecular Properties

Compound NameCID 59786595
PubChem CID59786595
Molecular FormulaC9H8B
Molecular Weight127.98 g/mol
Exact Mass128.08
IUPAC Name—
SMILES[2H][B]c1ccccc1C#CC
InChIInChI=1S/C9H8B/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,1H3/i10D
InChIKeyJQHLTUDOHLLREQ-MMIHMFRQSA-N
XLogP0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59786595?
The IUPAC name of CID 59786595 (CID 59786595) is not available.
What is the SMILES notation for CID 59786595?
The canonical SMILES for CID 59786595 is [2H][B]c1ccccc1C#CC.
What is the InChIKey of CID 59786595?
The InChIKey is JQHLTUDOHLLREQ-MMIHMFRQSA-N. The full InChI is InChI=1S/C9H8B/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,1H3/i10D.
What are the key properties of CID 59786595?
CID 59786595 has a molecular weight of 127.98 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59786595 is sourced from PubChem (CID 59786595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).