CID 57372973

C13H12BrO2Re — CID 57372973

About CID 57372973

CID 57372973 (PubChem CID 57372973) has the molecular formula C13H12BrO2Re and a molecular weight of 466.35 g/mol.

Molecular Properties

• Compound Name: CID 57372973
• PubChem CID: 57372973
• Molecular Formula: C13H12BrO2Re
• Molecular Weight: 466.35 g/mol
• Exact Mass: 465.96
• IUPAC Name: —
• SMILES: Br[Re].C1=CCC=C1.O=Cc1ccccc1.[C]=O
• InChI: InChI=1S/C7H6O.C5H6.CO.BrH.Re/c8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2;;/h1-6H;1-4H,5H2;;1H;/q;;;;+1/p-1
• InChIKey: BAAKEUGQJBTLNJ-UHFFFAOYSA-M
• XLogP: 3.45
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.35
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 57372973?

The IUPAC name of CID 57372973 (CID 57372973) is not available.

What is the SMILES notation for CID 57372973?

The canonical SMILES for CID 57372973 is Br[Re].C1=CCC=C1.O=Cc1ccccc1.[C]=O.

What is the InChIKey of CID 57372973?

The InChIKey is BAAKEUGQJBTLNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O.C5H6.CO.BrH.Re/c8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;1-2;;/h1-6H;1-4H,5H2;;1H;/q;;;;+1/p-1.

What are the key properties of CID 57372973?

CID 57372973 has a molecular weight of 466.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 57372973 is sourced from PubChem (CID 57372973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).