5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

C8H9N3O3 — CID 7048930

IUPAC5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/C2CC2)C(=O)N1
InChIInChI=1S/C8H9N3O3/c12-6-5(3-9-4-1-2-4)7(13)11-8(14)10-6/h3-5H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyHSNOTNDUZKZVIA-YCRREMRBSA-N
MW195.18 g/mol
LogP-0.80
Rot. Bonds2

About 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7048930) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7048930
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/C2CC2)C(=O)N1
InChIInChI=1S/C8H9N3O3/c12-6-5(3-9-4-1-2-4)7(13)11-8(14)10-6/h3-5H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyHSNOTNDUZKZVIA-YCRREMRBSA-N
XLogP-0.80
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.80
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'}

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Related Compounds

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(iminomethyl)-
CID 7426990
5-(Methyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 122496393
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
5-(2-Bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6999381
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620
5-(Cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767
5-(2-Methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7278514
5-(Cyclopropyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7313217
5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7461084
(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7461764
2-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]acetamide
CID 8003194

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7048930) is 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/C2CC2)C(=O)N1.
What is the InChIKey of 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is HSNOTNDUZKZVIA-YCRREMRBSA-N. The full InChI is InChI=1S/C8H9N3O3/c12-6-5(3-9-4-1-2-4)7(13)11-8(14)10-6/h3-5H,1-2H2,(H2,10,11,12,13,14)/b9-3+.
What are the key properties of 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 195.18 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).