CID 90811599

C8H8BIO3P+ — CID 90811599

IUPAC—
SMILESO=C(O)c1cccc(I)c1.[B][P+](C)=O
InChIInChI=1S/C7H5IO2.CH3BOP/c8-6-3-1-2-5(4-6)7(9)10;1-4(2)3/h1-4H,(H,9,10);1H3/q;+1
InChIKeyFGXFGUYASXZRCY-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.52
Rot. Bonds1

About CID 90811599

CID 90811599 (PubChem CID 90811599) has the molecular formula C8H8BIO3P+ and a molecular weight of 320.84 g/mol.

Molecular Properties

Compound NameCID 90811599
PubChem CID90811599
Molecular FormulaC8H8BIO3P+
Molecular Weight320.84 g/mol
Exact Mass320.93
IUPAC Name—
SMILESO=C(O)c1cccc(I)c1.[B][P+](C)=O
InChIInChI=1S/C7H5IO2.CH3BOP/c8-6-3-1-2-5(4-6)7(9)10;1-4(2)3/h1-4H,(H,9,10);1H3/q;+1
InChIKeyFGXFGUYASXZRCY-UHFFFAOYSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 90811599?
The IUPAC name of CID 90811599 (CID 90811599) is not available.
What is the SMILES notation for CID 90811599?
The canonical SMILES for CID 90811599 is O=C(O)c1cccc(I)c1.[B][P+](C)=O.
What is the InChIKey of CID 90811599?
The InChIKey is FGXFGUYASXZRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO2.CH3BOP/c8-6-3-1-2-5(4-6)7(9)10;1-4(2)3/h1-4H,(H,9,10);1H3/q;+1.
What are the key properties of CID 90811599?
CID 90811599 has a molecular weight of 320.84 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90811599 is sourced from PubChem (CID 90811599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).