1,3-diazinane-4,6-dione

C4H6N2O2 — CID 18184240

IUPAC1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NCN1
InChIInChI=1S/C4H6N2O2/c7-3-1-4(8)6-2-5-3/h1-2H2,(H,5,7)(H,6,8)
InChIKeyNDIYBOBXJSFBHO-UHFFFAOYSA-N
MW114.10 g/mol
LogP-1.42
Rot. Bonds

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

1,3-diazinane-4,6-dione (PubChem CID 18184240) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diazinane-4,6-dione
PubChem CID18184240
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NCN1
InChIInChI=1S/C4H6N2O2/c7-3-1-4(8)6-2-5-3/h1-2H2,(H,5,7)(H,6,8)
InChIKeyNDIYBOBXJSFBHO-UHFFFAOYSA-N
XLogP-1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diazinane-4,6-dione (CID 18184240) is 1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diazinane-4,6-dione is O=C1CC(=O)NCN1.
What is the InChIKey of 1,3-diazinane-4,6-dione?
The InChIKey is NDIYBOBXJSFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c7-3-1-4(8)6-2-5-3/h1-2H2,(H,5,7)(H,6,8).
What are the key properties of 1,3-diazinane-4,6-dione?
1,3-diazinane-4,6-dione has a molecular weight of 114.10 g/mol, XLogP of -1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-4,6-dione is sourced from PubChem (CID 18184240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).