3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C10H10ClIN2 — CID 88555429

IUPAC3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESClc1nnc(I)c2c1C1CCC2CC1
InChIInChI=1S/C10H10ClIN2/c11-9-7-5-1-3-6(4-2-5)8(7)10(12)14-13-9/h5-6H,1-4H2
InChIKeyWFKDJDCJIDFYNS-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.49
Rot. Bonds

About 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 88555429) has the molecular formula C10H10ClIN2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID88555429
Molecular FormulaC10H10ClIN2
Molecular Weight320.56 g/mol
Exact Mass319.96
IUPAC Name3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESClc1nnc(I)c2c1C1CCC2CC1
InChIInChI=1S/C10H10ClIN2/c11-9-7-5-1-3-6(4-2-5)8(7)10(12)14-13-9/h5-6H,1-4H2
InChIKeyWFKDJDCJIDFYNS-UHFFFAOYSA-N
XLogP3.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.49
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-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 88555429) is 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is Clc1nnc(I)c2c1C1CCC2CC1.
What is the InChIKey of 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is WFKDJDCJIDFYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN2/c11-9-7-5-1-3-6(4-2-5)8(7)10(12)14-13-9/h5-6H,1-4H2.
What are the key properties of 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 320.56 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-iodo-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 88555429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).