2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione

C12H10N6O6 — CID 19882762

IUPAC2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione
SMILESO=C=NC1CCCCn2c(=O)[nH]c(=O)n(c2=O)C1(N=C=O)N=C=O
InChIInChI=1S/C12H10N6O6/c19-5-13-8-3-1-2-4-17-9(22)16-10(23)18(11(17)24)12(8,14-6-20)15-7-21/h8H,1-4H2,(H,16,22,23)
InChIKeyMZSUOGUYEXLFJG-UHFFFAOYSA-N
MW334.25 g/mol
LogP-2.13
Rot. Bonds3

About 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione

2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione (PubChem CID 19882762) has the molecular formula C12H10N6O6 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione.

Molecular Properties

Compound Name2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione
PubChem CID19882762
Molecular FormulaC12H10N6O6
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC Name2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione
SMILESO=C=NC1CCCCn2c(=O)[nH]c(=O)n(c2=O)C1(N=C=O)N=C=O
InChIInChI=1S/C12H10N6O6/c19-5-13-8-3-1-2-4-17-9(22)16-10(23)18(11(17)24)12(8,14-6-20)15-7-21/h8H,1-4H2,(H,16,22,23)
InChIKeyMZSUOGUYEXLFJG-UHFFFAOYSA-N
XLogP-2.13
TPSA165.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione?
The IUPAC name of 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione (CID 19882762) is 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione.
What is the SMILES notation for 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione?
The canonical SMILES for 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione is O=C=NC1CCCCn2c(=O)[nH]c(=O)n(c2=O)C1(N=C=O)N=C=O.
What is the InChIKey of 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione?
The InChIKey is MZSUOGUYEXLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O6/c19-5-13-8-3-1-2-4-17-9(22)16-10(23)18(11(17)24)12(8,14-6-20)15-7-21/h8H,1-4H2,(H,16,22,23).
What are the key properties of 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione?
2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione has a molecular weight of 334.25 g/mol, XLogP of -2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triisocyanato-1,8,10-triazabicyclo[6.3.1]dodecane-9,11,12-trione is sourced from PubChem (CID 19882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).