methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate

C7H8N4O5 — CID 73333591

IUPACmethyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N4O5/c1-16-7(15)11-8-2-3-4(12)9-6(14)10-5(3)13/h2-3H,1H3,(H,11,15)(H2,9,10,12,13,14)/b8-2+
InChIKeyXHABGWPRIHNFQH-KRXBUXKQSA-N
MW228.16 g/mol
LogP-1.69
Rot. Bonds2

About methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate

methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate (PubChem CID 73333591) has the molecular formula C7H8N4O5 and a molecular weight of 228.16 g/mol. Its IUPAC name is methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate
PubChem CID73333591
Molecular FormulaC7H8N4O5
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Namemethyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N4O5/c1-16-7(15)11-8-2-3-4(12)9-6(14)10-5(3)13/h2-3H,1H3,(H,11,15)(H2,9,10,12,13,14)/b8-2+
InChIKeyXHABGWPRIHNFQH-KRXBUXKQSA-N
XLogP-1.69
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate (CID 73333591) is methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate is COC(=O)N/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate?
The InChIKey is XHABGWPRIHNFQH-KRXBUXKQSA-N. The full InChI is InChI=1S/C7H8N4O5/c1-16-7(15)11-8-2-3-4(12)9-6(14)10-5(3)13/h2-3H,1H3,(H,11,15)(H2,9,10,12,13,14)/b8-2+.
What are the key properties of methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate?
methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate has a molecular weight of 228.16 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 73333591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).