5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C9H13N3O4 — CID 118548378

IUPAC5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCO/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H13N3O4/c1-5(10-16-4)6-7(13)11(2)9(15)12(3)8(6)14/h6H,1-4H3/b10-5+
InChIKeyMJXRNUDBYYJZPL-BJMVGYQFSA-N
MW227.22 g/mol
LogP-0.32
Rot. Bonds2

About 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 118548378) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID118548378
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCO/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H13N3O4/c1-5(10-16-4)6-7(13)11(2)9(15)12(3)8(6)14/h6H,1-4H3/b10-5+
InChIKeyMJXRNUDBYYJZPL-BJMVGYQFSA-N
XLogP-0.32
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 118548378) is 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CO/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MJXRNUDBYYJZPL-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(10-16-4)6-7(13)11(2)9(15)12(3)8(6)14/h6H,1-4H3/b10-5+.
What are the key properties of 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 227.22 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118548378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).