5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C12H18IN3 — CID 166730135

IUPAC5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)n1nnc2c1CCC1C(I)C1CC2
InChIInChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3
InChIKeyCSHCTXDGDJHSNG-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.79
Rot. Bonds1

About 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 166730135) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID166730135
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)n1nnc2c1CCC1C(I)C1CC2
InChIInChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3
InChIKeyCSHCTXDGDJHSNG-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 166730135) is 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CC(C)n1nnc2c1CCC1C(I)C1CC2.
What is the InChIKey of 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is CSHCTXDGDJHSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 331.20 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 166730135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).