5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione

C11H19N3O3 — CID 142602224

IUPAC5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C
InChIInChI=1S/C11H19N3O3/c1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-8H2,1H3,(H2,12,13,15)
InChIKeyUSWSINOMNAEAKE-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.48
Rot. Bonds

About 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione

5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione (PubChem CID 142602224) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione.

Molecular Properties

Compound Name5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
PubChem CID142602224
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C
InChIInChI=1S/C11H19N3O3/c1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-8H2,1H3,(H2,12,13,15)
InChIKeyUSWSINOMNAEAKE-UHFFFAOYSA-N
XLogP0.48
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The IUPAC name of 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione (CID 142602224) is 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione.
What is the SMILES notation for 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The canonical SMILES for 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione is [H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C.
What is the InChIKey of 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The InChIKey is USWSINOMNAEAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-8H2,1H3,(H2,12,13,15).
What are the key properties of 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione?
5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione has a molecular weight of 241.29 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione is sourced from PubChem (CID 142602224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).