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

C10H13N3O5 — CID 7996977

IUPACmethyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13N3O5/c1-18-7(14)3-2-4-11-5-6-8(15)12-10(17)13-9(6)16/h5-6H,2-4H2,1H3,(H2,12,13,15,16,17)/b11-5+
InChIKeyUNRJAUNQZGARQR-VZUCSPMQSA-N
MW255.23 g/mol
LogP-1.01
Rot. Bonds5

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

methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (PubChem CID 7996977) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
PubChem CID7996977
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESCOC(=O)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H13N3O5/c1-18-7(14)3-2-4-11-5-6-8(15)12-10(17)13-9(6)16/h5-6H,2-4H2,1H3,(H2,12,13,15,16,17)/b11-5+
InChIKeyUNRJAUNQZGARQR-VZUCSPMQSA-N
XLogP-1.01
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The IUPAC name of methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (CID 7996977) is methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.
What is the SMILES notation for methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The canonical SMILES for methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate is COC(=O)CCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The InChIKey is UNRJAUNQZGARQR-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-18-7(14)3-2-4-11-5-6-8(15)12-10(17)13-9(6)16/h5-6H,2-4H2,1H3,(H2,12,13,15,16,17)/b11-5+.
What are the key properties of methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate has a molecular weight of 255.23 g/mol, XLogP of -1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate is sourced from PubChem (CID 7996977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).