CID 173420275

C20H15BrI2O6 — CID 173420275

IUPAC—
SMILESBrI.I.O=C1C=C(c2ccccc2)C(=O)O1.O=C1C=CC(=O)O1.c1ccccc1
InChIInChI=1S/C10H6O3.C6H6.C4H2O3.BrI.HI/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7;1-2-4-6-5-3-1;5-3-1-2-4(6)7-3;1-2;/h1-6H;1-6H;1-2H;;1H
InChIKeyKENHZIGLUQDSEH-UHFFFAOYSA-N
MW685.05 g/mol
LogP4.82
Rot. Bonds1

About CID 173420275

CID 173420275 (PubChem CID 173420275) has the molecular formula C20H15BrI2O6 and a molecular weight of 685.05 g/mol.

Molecular Properties

Compound NameCID 173420275
PubChem CID173420275
Molecular FormulaC20H15BrI2O6
Molecular Weight685.05 g/mol
Exact Mass683.81
IUPAC Name—
SMILESBrI.I.O=C1C=C(c2ccccc2)C(=O)O1.O=C1C=CC(=O)O1.c1ccccc1
InChIInChI=1S/C10H6O3.C6H6.C4H2O3.BrI.HI/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7;1-2-4-6-5-3-1;5-3-1-2-4(6)7-3;1-2;/h1-6H;1-6H;1-2H;;1H
InChIKeyKENHZIGLUQDSEH-UHFFFAOYSA-N
XLogP4.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.05
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173420275?
The IUPAC name of CID 173420275 (CID 173420275) is not available.
What is the SMILES notation for CID 173420275?
The canonical SMILES for CID 173420275 is BrI.I.O=C1C=C(c2ccccc2)C(=O)O1.O=C1C=CC(=O)O1.c1ccccc1.
What is the InChIKey of CID 173420275?
The InChIKey is KENHZIGLUQDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3.C6H6.C4H2O3.BrI.HI/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7;1-2-4-6-5-3-1;5-3-1-2-4(6)7-3;1-2;/h1-6H;1-6H;1-2H;;1H.
What are the key properties of CID 173420275?
CID 173420275 has a molecular weight of 685.05 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173420275 is sourced from PubChem (CID 173420275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).