5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide

C13H18N2O4 — CID 130433020

IUPAC5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide
SMILESCC(=O)C1CC(C(N)=O)CC2CC(C1)C(=O)NC2=O
InChIInChI=1S/C13H18N2O4/c1-6(16)7-2-8(11(14)17)4-10-5-9(3-7)12(18)15-13(10)19/h7-10H,2-5H2,1H3,(H2,14,17)(H,15,18,19)
InChIKeyQMDWKHLJKDAAQU-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.24
Rot. Bonds2

About 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide

5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide (PubChem CID 130433020) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide
PubChem CID130433020
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide
SMILESCC(=O)C1CC(C(N)=O)CC2CC(C1)C(=O)NC2=O
InChIInChI=1S/C13H18N2O4/c1-6(16)7-2-8(11(14)17)4-10-5-9(3-7)12(18)15-13(10)19/h7-10H,2-5H2,1H3,(H2,14,17)(H,15,18,19)
InChIKeyQMDWKHLJKDAAQU-UHFFFAOYSA-N
XLogP-0.24
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide?
The IUPAC name of 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide (CID 130433020) is 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide.
What is the SMILES notation for 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide?
The canonical SMILES for 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide is CC(=O)C1CC(C(N)=O)CC2CC(C1)C(=O)NC2=O.
What is the InChIKey of 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide?
The InChIKey is QMDWKHLJKDAAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-6(16)7-2-8(11(14)17)4-10-5-9(3-7)12(18)15-13(10)19/h7-10H,2-5H2,1H3,(H2,14,17)(H,15,18,19).
What are the key properties of 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide?
5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide has a molecular weight of 266.30 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide is sourced from PubChem (CID 130433020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).