8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride

C12H8ClI — CID 2733504

IUPAC8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I.ClH/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h1-8H;1H/q+1;/p-1
InChIKeyFCFZKAVCDNTYID-UHFFFAOYSA-M
MW314.55 g/mol
LogP-3.20
Rot. Bonds

About 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride

8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride (PubChem CID 2733504) has the molecular formula C12H8ClI and a molecular weight of 314.55 g/mol. Its IUPAC name is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride.

Molecular Properties

Compound Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride
PubChem CID2733504
Molecular FormulaC12H8ClI
Molecular Weight314.55 g/mol
Exact Mass313.94
IUPAC Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I.ClH/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h1-8H;1H/q+1;/p-1
InChIKeyFCFZKAVCDNTYID-UHFFFAOYSA-M
XLogP-3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride?
The IUPAC name of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride (CID 2733504) is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride.
What is the SMILES notation for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride?
The canonical SMILES for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride is [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2.
What is the InChIKey of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride?
The InChIKey is FCFZKAVCDNTYID-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8I.ClH/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h1-8H;1H/q+1;/p-1.
What are the key properties of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride?
8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride has a molecular weight of 314.55 g/mol, XLogP of -3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene chloride is sourced from PubChem (CID 2733504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).