3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C12H9I — CID 156755901

IUPAC3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESC1=CC2=C(I=C1)c1ccccc1C2
InChIInChI=1S/C12H9I/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2
InChIKeyBKDVZRITNQUPGK-UHFFFAOYSA-N
MW280.11 g/mol
LogP3.30
Rot. Bonds

About 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 156755901) has the molecular formula C12H9I and a molecular weight of 280.11 g/mol. Its IUPAC name is 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID156755901
Molecular FormulaC12H9I
Molecular Weight280.11 g/mol
Exact Mass279.97
IUPAC Name3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESC1=CC2=C(I=C1)c1ccccc1C2
InChIInChI=1S/C12H9I/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2
InChIKeyBKDVZRITNQUPGK-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 156755901) is 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is C1=CC2=C(I=C1)c1ccccc1C2.
What is the InChIKey of 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is BKDVZRITNQUPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9I/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-7H,8H2.
What are the key properties of 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 280.11 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ3-iodatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 156755901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).