6-octylimino-1,3-diazinane-2,4-dione

C12H21N3O2 — CID 168719775

IUPAC6-octylimino-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/N=C1\CC(=O)NC(=O)N1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h2-9H2,1H3,(H2,13,14,15,16,17)
InChIKeyPNPWQWFLXGGIRQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.97
Rot. Bonds7

About 6-octylimino-1,3-diazinane-2,4-dione

6-octylimino-1,3-diazinane-2,4-dione (PubChem CID 168719775) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 6-octylimino-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-octylimino-1,3-diazinane-2,4-dione
PubChem CID168719775
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name6-octylimino-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/N=C1\CC(=O)NC(=O)N1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h2-9H2,1H3,(H2,13,14,15,16,17)
InChIKeyPNPWQWFLXGGIRQ-UHFFFAOYSA-N
XLogP1.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Pentylimino-1,3-diazinane-2,4-dione
CID 137253059
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833

Frequently Asked Questions

What is the IUPAC name of 6-octylimino-1,3-diazinane-2,4-dione?
The IUPAC name of 6-octylimino-1,3-diazinane-2,4-dione (CID 168719775) is 6-octylimino-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-octylimino-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-octylimino-1,3-diazinane-2,4-dione is CCCCCCCC/N=C1\CC(=O)NC(=O)N1.
What is the InChIKey of 6-octylimino-1,3-diazinane-2,4-dione?
The InChIKey is PNPWQWFLXGGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h2-9H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 6-octylimino-1,3-diazinane-2,4-dione?
6-octylimino-1,3-diazinane-2,4-dione has a molecular weight of 239.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylimino-1,3-diazinane-2,4-dione is sourced from PubChem (CID 168719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).