1-methanimidoyl-1,3-diazinane-2,4,6-trione

C5H5N3O3 — CID 118951808

IUPAC1-methanimidoyl-1,3-diazinane-2,4,6-trione
SMILES[H]/N=C/N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C5H5N3O3/c6-2-8-4(10)1-3(9)7-5(8)11/h2,6H,1H2,(H,7,9,11)/b6-2+
InChIKeyDVDNMGTYOLPQHF-QHHAFSJGSA-N
MW155.11 g/mol
LogP-0.94
Rot. Bonds1

About 1-methanimidoyl-1,3-diazinane-2,4,6-trione

1-methanimidoyl-1,3-diazinane-2,4,6-trione (PubChem CID 118951808) has the molecular formula C5H5N3O3 and a molecular weight of 155.11 g/mol. Its IUPAC name is 1-methanimidoyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methanimidoyl-1,3-diazinane-2,4,6-trione
PubChem CID118951808
Molecular FormulaC5H5N3O3
Molecular Weight155.11 g/mol
Exact Mass155.03
IUPAC Name1-methanimidoyl-1,3-diazinane-2,4,6-trione
SMILES[H]/N=C/N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C5H5N3O3/c6-2-8-4(10)1-3(9)7-5(8)11/h2,6H,1H2,(H,7,9,11)/b6-2+
InChIKeyDVDNMGTYOLPQHF-QHHAFSJGSA-N
XLogP-0.94
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methanimidoyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methanimidoyl-1,3-diazinane-2,4,6-trione (CID 118951808) is 1-methanimidoyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methanimidoyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methanimidoyl-1,3-diazinane-2,4,6-trione is [H]/N=C/N1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-methanimidoyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DVDNMGTYOLPQHF-QHHAFSJGSA-N. The full InChI is InChI=1S/C5H5N3O3/c6-2-8-4(10)1-3(9)7-5(8)11/h2,6H,1H2,(H,7,9,11)/b6-2+.
What are the key properties of 1-methanimidoyl-1,3-diazinane-2,4,6-trione?
1-methanimidoyl-1,3-diazinane-2,4,6-trione has a molecular weight of 155.11 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanimidoyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118951808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).