2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene

C30H30N6 — CID 139188356

IUPAC2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
SMILESc1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2
InChIInChI=1S/3C10H10N2/c3*1-3-7-4-2-6-9-10(7)8(5-1)11-12-9/h3*1,3,5H,2,4,6H2,(H,11,12)
InChIKeyIRJXXHLTAJCXPQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.15
Rot. Bonds

About 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene

2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene (PubChem CID 139188356) has the molecular formula C30H30N6 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene.

Molecular Properties

Compound Name2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
PubChem CID139188356
Molecular FormulaC30H30N6
Molecular Weight474.61 g/mol
Exact Mass474.25
IUPAC Name2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
SMILESc1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2
InChIInChI=1S/3C10H10N2/c3*1-3-7-4-2-6-9-10(7)8(5-1)11-12-9/h3*1,3,5H,2,4,6H2,(H,11,12)
InChIKeyIRJXXHLTAJCXPQ-UHFFFAOYSA-N
XLogP6.15
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The IUPAC name of 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene (CID 139188356) is 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene.
What is the SMILES notation for 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The canonical SMILES for 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene is c1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2.c1cc2c3c([nH]nc3c1)CCC2.
What is the InChIKey of 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The InChIKey is IRJXXHLTAJCXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H10N2/c3*1-3-7-4-2-6-9-10(7)8(5-1)11-12-9/h3*1,3,5H,2,4,6H2,(H,11,12).
What are the key properties of 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene has a molecular weight of 474.61 g/mol, XLogP of 6.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene is sourced from PubChem (CID 139188356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).