(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium

C9H6Cl2I2NO2+ — CID 163898274

IUPAC(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium
SMILESCc1c(C(=O)Cl)c(I)c([NH3+])c(I)c1C(=O)Cl
InChIInChI=1S/C9H5Cl2I2NO2/c1-2-3(8(10)15)5(12)7(14)6(13)4(2)9(11)16/h14H2,1H3/p+1
InChIKeyQHOZIULTOUPADG-UHFFFAOYSA-O
MW484.87 g/mol
LogP2.84
Rot. Bonds2

About (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium

(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium (PubChem CID 163898274) has the molecular formula C9H6Cl2I2NO2+ and a molecular weight of 484.87 g/mol. Its IUPAC name is (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium.

Molecular Properties

Compound Name(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium
PubChem CID163898274
Molecular FormulaC9H6Cl2I2NO2+
Molecular Weight484.87 g/mol
Exact Mass483.79
IUPAC Name(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium
SMILESCc1c(C(=O)Cl)c(I)c([NH3+])c(I)c1C(=O)Cl
InChIInChI=1S/C9H5Cl2I2NO2/c1-2-3(8(10)15)5(12)7(14)6(13)4(2)9(11)16/h14H2,1H3/p+1
InChIKeyQHOZIULTOUPADG-UHFFFAOYSA-O
XLogP2.84
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium?
The IUPAC name of (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium (CID 163898274) is (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium.
What is the SMILES notation for (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium?
The canonical SMILES for (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium is Cc1c(C(=O)Cl)c(I)c([NH3+])c(I)c1C(=O)Cl.
What is the InChIKey of (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium?
The InChIKey is QHOZIULTOUPADG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H5Cl2I2NO2/c1-2-3(8(10)15)5(12)7(14)6(13)4(2)9(11)16/h14H2,1H3/p+1.
What are the key properties of (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium?
(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium has a molecular weight of 484.87 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium is sourced from PubChem (CID 163898274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).