(3-formylphenyl)-phenyliodanium bromide

C13H10BrIO — CID 53495995

IUPAC(3-formylphenyl)-phenyliodanium bromide
SMILESO=Cc1cccc([I+]c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H10IO.BrH/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;/h1-10H;1H/q+1;/p-1
InChIKeyKGQPVJMJAVNREQ-UHFFFAOYSA-M
MW389.03 g/mol
LogP-3.37
Rot. Bonds3

About (3-formylphenyl)-phenyliodanium bromide

(3-formylphenyl)-phenyliodanium bromide (PubChem CID 53495995) has the molecular formula C13H10BrIO and a molecular weight of 389.03 g/mol. Its IUPAC name is (3-formylphenyl)-phenyliodanium bromide.

Molecular Properties

Compound Name(3-formylphenyl)-phenyliodanium bromide
PubChem CID53495995
Molecular FormulaC13H10BrIO
Molecular Weight389.03 g/mol
Exact Mass387.90
IUPAC Name(3-formylphenyl)-phenyliodanium bromide
SMILESO=Cc1cccc([I+]c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H10IO.BrH/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;/h1-10H;1H/q+1;/p-1
InChIKeyKGQPVJMJAVNREQ-UHFFFAOYSA-M
XLogP-3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.03
LogP ≤ 5-3.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl)-phenyliodanium bromide?
The IUPAC name of (3-formylphenyl)-phenyliodanium bromide (CID 53495995) is (3-formylphenyl)-phenyliodanium bromide.
What is the SMILES notation for (3-formylphenyl)-phenyliodanium bromide?
The canonical SMILES for (3-formylphenyl)-phenyliodanium bromide is O=Cc1cccc([I+]c2ccccc2)c1.[Br-].
What is the InChIKey of (3-formylphenyl)-phenyliodanium bromide?
The InChIKey is KGQPVJMJAVNREQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10IO.BrH/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;/h1-10H;1H/q+1;/p-1.
What are the key properties of (3-formylphenyl)-phenyliodanium bromide?
(3-formylphenyl)-phenyliodanium bromide has a molecular weight of 389.03 g/mol, XLogP of -3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl)-phenyliodanium bromide is sourced from PubChem (CID 53495995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).