2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone

C8H6N2O4 — CID 73190234

IUPAC2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone
SMILESO=C1C(=O)C2NC3C(=O)C(=O)C3NC12
InChIInChI=1S/C8H6N2O4/c11-5-1-2(6(5)12)10-4-3(9-1)7(13)8(4)14/h1-4,9-10H
InChIKeyUDUUQDWQJRQATA-UHFFFAOYSA-N
MW194.15 g/mol
LogP-3.04
Rot. Bonds

About 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone

2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone (PubChem CID 73190234) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone.

Molecular Properties

Compound Name2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone
PubChem CID73190234
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone
SMILESO=C1C(=O)C2NC3C(=O)C(=O)C3NC12
InChIInChI=1S/C8H6N2O4/c11-5-1-2(6(5)12)10-4-3(9-1)7(13)8(4)14/h1-4,9-10H
InChIKeyUDUUQDWQJRQATA-UHFFFAOYSA-N
XLogP-3.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone?
The IUPAC name of 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone (CID 73190234) is 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone.
What is the SMILES notation for 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone?
The canonical SMILES for 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone is O=C1C(=O)C2NC3C(=O)C(=O)C3NC12.
What is the InChIKey of 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone?
The InChIKey is UDUUQDWQJRQATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c11-5-1-2(6(5)12)10-4-3(9-1)7(13)8(4)14/h1-4,9-10H.
What are the key properties of 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone?
2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone has a molecular weight of 194.15 g/mol, XLogP of -3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazatricyclo[6.2.0.03,6]decane-4,5,9,10-tetrone is sourced from PubChem (CID 73190234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).