3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C10H11IN2 — CID 625407

IUPAC3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESIc1cccc2c1N1CCN2CC1
InChIInChI=1S/C10H11IN2/c11-8-2-1-3-9-10(8)13-6-4-12(9)5-7-13/h1-3H,4-7H2
InChIKeyXAJAZEGOKNWPLB-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.93
Rot. Bonds

About 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 625407) has the molecular formula C10H11IN2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID625407
Molecular FormulaC10H11IN2
Molecular Weight286.12 g/mol
Exact Mass286.00
IUPAC Name3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESIc1cccc2c1N1CCN2CC1
InChIInChI=1S/C10H11IN2/c11-8-2-1-3-9-10(8)13-6-4-12(9)5-7-13/h1-3H,4-7H2
InChIKeyXAJAZEGOKNWPLB-UHFFFAOYSA-N
XLogP1.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 625407) is 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is Ic1cccc2c1N1CCN2CC1.
What is the InChIKey of 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is XAJAZEGOKNWPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2/c11-8-2-1-3-9-10(8)13-6-4-12(9)5-7-13/h1-3H,4-7H2.
What are the key properties of 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 286.12 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).