2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione

C9H12N4O4 — CID 2832048

IUPAC2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
SMILESCC(=O)N1C(=O)NC2CC1NC(=O)N2C(C)=O
InChIInChI=1S/C9H12N4O4/c1-4(14)12-6-3-7(11-8(12)16)13(5(2)15)9(17)10-6/h6-7H,3H2,1-2H3,(H,10,17)(H,11,16)
InChIKeyBFNBFWYVDAFCNO-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.83
Rot. Bonds

About 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione

2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione (PubChem CID 2832048) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione.

Molecular Properties

Compound Name2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
PubChem CID2832048
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
SMILESCC(=O)N1C(=O)NC2CC1NC(=O)N2C(C)=O
InChIInChI=1S/C9H12N4O4/c1-4(14)12-6-3-7(11-8(12)16)13(5(2)15)9(17)10-6/h6-7H,3H2,1-2H3,(H,10,17)(H,11,16)
InChIKeyBFNBFWYVDAFCNO-UHFFFAOYSA-N
XLogP-0.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The IUPAC name of 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione (CID 2832048) is 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione.
What is the SMILES notation for 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The canonical SMILES for 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione is CC(=O)N1C(=O)NC2CC1NC(=O)N2C(C)=O.
What is the InChIKey of 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
The InChIKey is BFNBFWYVDAFCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-4(14)12-6-3-7(11-8(12)16)13(5(2)15)9(17)10-6/h6-7H,3H2,1-2H3,(H,10,17)(H,11,16).
What are the key properties of 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione?
2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione has a molecular weight of 240.22 g/mol, XLogP of -0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione is sourced from PubChem (CID 2832048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).