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

C9H10N3O5- — CID 7369996

IUPAC4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESO=C([O-])CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/p-1/b10-4+
InChIKeyRFCWJAKGIPWOMT-ONNFQVAWSA-M
MW240.19 g/mol
LogP-2.43
Rot. Bonds5

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

4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (PubChem CID 7369996) has the molecular formula C9H10N3O5- and a molecular weight of 240.19 g/mol. Its IUPAC name is 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.

Molecular Properties

Compound Name4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
PubChem CID7369996
Molecular FormulaC9H10N3O5-
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
SMILESO=C([O-])CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/p-1/b10-4+
InChIKeyRFCWJAKGIPWOMT-ONNFQVAWSA-M
XLogP-2.43
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 5-2.43
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 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate (CID 7369996) is 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate.
What is the SMILES notation for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The canonical SMILES for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate is O=C([O-])CCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
The InChIKey is RFCWJAKGIPWOMT-ONNFQVAWSA-M. The full InChI is InChI=1S/C9H11N3O5/c13-6(14)2-1-3-10-4-5-7(15)11-9(17)12-8(5)16/h4-5H,1-3H2,(H,13,14)(H2,11,12,15,16,17)/p-1/b10-4+.
What are the key properties of 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate?
4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate has a molecular weight of 240.19 g/mol, XLogP of -2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate is sourced from PubChem (CID 7369996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).