3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C11H18N2O4 — CID 139628299

IUPAC3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCCOC(CN1NC(=O)C2CC2C1=O)OCC
InChIInChI=1S/C11H18N2O4/c1-3-16-9(17-4-2)6-13-11(15)8-5-7(8)10(14)12-13/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyJNIZBJMUMARZKJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.10
Rot. Bonds6

About 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 139628299) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID139628299
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCCOC(CN1NC(=O)C2CC2C1=O)OCC
InChIInChI=1S/C11H18N2O4/c1-3-16-9(17-4-2)6-13-11(15)8-5-7(8)10(14)12-13/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyJNIZBJMUMARZKJ-UHFFFAOYSA-N
XLogP-0.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85271865
(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10797567

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 139628299) is 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is CCOC(CN1NC(=O)C2CC2C1=O)OCC.
What is the InChIKey of 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is JNIZBJMUMARZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-16-9(17-4-2)6-13-11(15)8-5-7(8)10(14)12-13/h7-9H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 242.27 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 139628299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).