dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate

C10H12N4O8 — CID 54365046

IUPACdimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate
SMILESCOC(=O)N=C(OC)N1C(=O)N(C(=NC(=O)OC)OC)C1=O
InChIInChI=1S/C10H12N4O8/c1-19-5(11-7(15)21-3)13-9(17)14(10(13)18)6(20-2)12-8(16)22-4/h1-4H3
InChIKeyUPEXNRUVPWKILI-UHFFFAOYSA-N
MW316.23 g/mol
LogP0.38
Rot. Bonds

About dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate

dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate (PubChem CID 54365046) has the molecular formula C10H12N4O8 and a molecular weight of 316.23 g/mol. Its IUPAC name is dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate.

Molecular Properties

Compound Namedimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate
PubChem CID54365046
Molecular FormulaC10H12N4O8
Molecular Weight316.23 g/mol
Exact Mass316.07
IUPAC Namedimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate
SMILESCOC(=O)N=C(OC)N1C(=O)N(C(=NC(=O)OC)OC)C1=O
InChIInChI=1S/C10H12N4O8/c1-19-5(11-7(15)21-3)13-9(17)14(10(13)18)6(20-2)12-8(16)22-4/h1-4H3
InChIKeyUPEXNRUVPWKILI-UHFFFAOYSA-N
XLogP0.38
TPSA136.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate?
The IUPAC name of dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate (CID 54365046) is dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate.
What is the SMILES notation for dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate?
The canonical SMILES for dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate is COC(=O)N=C(OC)N1C(=O)N(C(=NC(=O)OC)OC)C1=O.
What is the InChIKey of dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate?
The InChIKey is UPEXNRUVPWKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O8/c1-19-5(11-7(15)21-3)13-9(17)14(10(13)18)6(20-2)12-8(16)22-4/h1-4H3.
What are the key properties of dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate?
dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate has a molecular weight of 316.23 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-N,3-N-bis(methoxycarbonyl)-2,4-dioxo-1,3-diazetidine-1,3-dicarboximidate is sourced from PubChem (CID 54365046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).