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

C12H8I+ — CID 3101

IUPAC8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1
InChIKeyQFXKXRXFBRLLPQ-UHFFFAOYSA-N
MW279.10 g/mol
LogP-0.20
Rot. Bonds

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

8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 3101) has the molecular formula C12H8I+ and a molecular weight of 279.10 g/mol. Its IUPAC name is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID3101
Molecular FormulaC12H8I+
Molecular Weight279.10 g/mol
Exact Mass278.97
IUPAC Name8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc2c(c1)[I+]c1ccccc1-2
InChIInChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1
InChIKeyQFXKXRXFBRLLPQ-UHFFFAOYSA-N
XLogP-0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 5-0.20
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?
The IUPAC name of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 3101) is 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is 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?
The InChIKey is QFXKXRXFBRLLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1.
What are the key properties of 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 279.10 g/mol, XLogP of -0.20, 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 is sourced from PubChem (CID 3101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).