4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C12H7ClI+ — CID 86210026

IUPAC4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESClc1ccc2c(c1)-c1ccccc1[I+]2
InChIInChI=1S/C12H7ClI/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H/q+1
InChIKeyNGUMDTXQYUREFM-UHFFFAOYSA-N
MW313.55 g/mol
LogP0.45
Rot. Bonds

About 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 86210026) has the molecular formula C12H7ClI+ and a molecular weight of 313.55 g/mol. Its IUPAC name is 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID86210026
Molecular FormulaC12H7ClI+
Molecular Weight313.55 g/mol
Exact Mass312.93
IUPAC Name4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESClc1ccc2c(c1)-c1ccccc1[I+]2
InChIInChI=1S/C12H7ClI/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H/q+1
InChIKeyNGUMDTXQYUREFM-UHFFFAOYSA-N
XLogP0.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.55
LogP ≤ 50.45
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 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 86210026) is 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Clc1ccc2c(c1)-c1ccccc1[I+]2.
What is the InChIKey of 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is NGUMDTXQYUREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClI/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H/q+1.
What are the key properties of 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 313.55 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 86210026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).