CID 158113717

C19H21BBr2NaO3 — CID 158113717

IUPAC—
SMILESCO.O=C1CCc2cc(Br)ccc21.OC1CCc2cc(Br)ccc21.[B].[H-].[Na+]
InChIInChI=1S/C9H9BrO.C9H7BrO.CH4O.B.Na.H/c2*10-7-2-3-8-6(5-7)1-4-9(8)11;1-2;;;/h2-3,5,9,11H,1,4H2;2-3,5H,1,4H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyQIFQSQBQZGQWNO-UHFFFAOYSA-N
MW490.98 g/mol
LogP1.35
Rot. Bonds

About CID 158113717

CID 158113717 (PubChem CID 158113717) has the molecular formula C19H21BBr2NaO3 and a molecular weight of 490.98 g/mol.

Molecular Properties

Compound NameCID 158113717
PubChem CID158113717
Molecular FormulaC19H21BBr2NaO3
Molecular Weight490.98 g/mol
Exact Mass488.98
IUPAC Name—
SMILESCO.O=C1CCc2cc(Br)ccc21.OC1CCc2cc(Br)ccc21.[B].[H-].[Na+]
InChIInChI=1S/C9H9BrO.C9H7BrO.CH4O.B.Na.H/c2*10-7-2-3-8-6(5-7)1-4-9(8)11;1-2;;;/h2-3,5,9,11H,1,4H2;2-3,5H,1,4H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyQIFQSQBQZGQWNO-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 158113717?
The IUPAC name of CID 158113717 (CID 158113717) is not available.
What is the SMILES notation for CID 158113717?
The canonical SMILES for CID 158113717 is CO.O=C1CCc2cc(Br)ccc21.OC1CCc2cc(Br)ccc21.[B].[H-].[Na+].
What is the InChIKey of CID 158113717?
The InChIKey is QIFQSQBQZGQWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C9H7BrO.CH4O.B.Na.H/c2*10-7-2-3-8-6(5-7)1-4-9(8)11;1-2;;;/h2-3,5,9,11H,1,4H2;2-3,5H,1,4H2;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 158113717?
CID 158113717 has a molecular weight of 490.98 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158113717 is sourced from PubChem (CID 158113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).