9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene

C9H11Cl2N3 — CID 130233011

IUPAC9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene
SMILESClC1=NC(Cl)N2CC3CCCN3C2=C1
InChIInChI=1S/C9H11Cl2N3/c10-7-4-8-13-3-1-2-6(13)5-14(8)9(11)12-7/h4,6,9H,1-3,5H2
InChIKeyZPGUDAMNLKRJBW-UHFFFAOYSA-N
MW232.11 g/mol
LogP1.78
Rot. Bonds

About 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene

9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene (PubChem CID 130233011) has the molecular formula C9H11Cl2N3 and a molecular weight of 232.11 g/mol. Its IUPAC name is 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene.

Molecular Properties

Compound Name9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene
PubChem CID130233011
Molecular FormulaC9H11Cl2N3
Molecular Weight232.11 g/mol
Exact Mass231.03
IUPAC Name9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene
SMILESClC1=NC(Cl)N2CC3CCCN3C2=C1
InChIInChI=1S/C9H11Cl2N3/c10-7-4-8-13-3-1-2-6(13)5-14(8)9(11)12-7/h4,6,9H,1-3,5H2
InChIKeyZPGUDAMNLKRJBW-UHFFFAOYSA-N
XLogP1.78
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene?
The IUPAC name of 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene (CID 130233011) is 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene.
What is the SMILES notation for 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene?
The canonical SMILES for 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene is ClC1=NC(Cl)N2CC3CCCN3C2=C1.
What is the InChIKey of 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene?
The InChIKey is ZPGUDAMNLKRJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3/c10-7-4-8-13-3-1-2-6(13)5-14(8)9(11)12-7/h4,6,9H,1-3,5H2.
What are the key properties of 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene?
9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene has a molecular weight of 232.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dichloro-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene is sourced from PubChem (CID 130233011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).