9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine

C11H12N6 — CID 23426787

IUPAC9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
SMILESCc1ccc2nc(N)nc-2c2c1nc(N)n2C
InChIInChI=1S/C11H12N6/c1-5-3-4-6-8(15-10(12)14-6)9-7(5)16-11(13)17(9)2/h3-4H,1-2H3,(H2,13,16)(H2,12,14,15)
InChIKeyWZOZTRVQIMGXAL-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.94
Rot. Bonds

About 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine

9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine (PubChem CID 23426787) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine.

Molecular Properties

Compound Name9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
PubChem CID23426787
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
SMILESCc1ccc2nc(N)nc-2c2c1nc(N)n2C
InChIInChI=1S/C11H12N6/c1-5-3-4-6-8(15-10(12)14-6)9-7(5)16-11(13)17(9)2/h3-4H,1-2H3,(H2,13,16)(H2,12,14,15)
InChIKeyWZOZTRVQIMGXAL-UHFFFAOYSA-N
XLogP0.94
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine?
The IUPAC name of 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine (CID 23426787) is 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine.
What is the SMILES notation for 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine?
The canonical SMILES for 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine is Cc1ccc2nc(N)nc-2c2c1nc(N)n2C.
What is the InChIKey of 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine?
The InChIKey is WZOZTRVQIMGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-5-3-4-6-8(15-10(12)14-6)9-7(5)16-11(13)17(9)2/h3-4H,1-2H3,(H2,13,16)(H2,12,14,15).
What are the key properties of 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine?
9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine has a molecular weight of 228.26 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine is sourced from PubChem (CID 23426787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).