4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C8H8N2O4 — CID 162787568

IUPAC4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESNN1C(=O)C2C3OC(C4OC43)C2C1=O
InChIInChI=1S/C8H8N2O4/c9-10-7(11)1-2(8(10)12)4-6-5(14-6)3(1)13-4/h1-6H,9H2
InChIKeyXCQZTPSYKKNASA-UHFFFAOYSA-N
MW196.16 g/mol
LogP-1.99
Rot. Bonds

About 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 162787568) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID162787568
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESNN1C(=O)C2C3OC(C4OC43)C2C1=O
InChIInChI=1S/C8H8N2O4/c9-10-7(11)1-2(8(10)12)4-6-5(14-6)3(1)13-4/h1-6H,9H2
InChIKeyXCQZTPSYKKNASA-UHFFFAOYSA-N
XLogP-1.99
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 162787568) is 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is NN1C(=O)C2C3OC(C4OC43)C2C1=O.
What is the InChIKey of 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is XCQZTPSYKKNASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-10-7(11)1-2(8(10)12)4-6-5(14-6)3(1)13-4/h1-6H,9H2.
What are the key properties of 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 196.16 g/mol, XLogP of -1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 162787568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).