2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid

C9H10N2O7 — CID 144538559

IUPAC2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N2O7/c12-5-3-6(13)11(9(18)10-5)4(8(16)17)1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,17)(H,10,12,18)
InChIKeyVLSLMGSOCKICKK-UHFFFAOYSA-N
MW258.19 g/mol
LogP-1.23
Rot. Bonds5

About 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid

2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid (PubChem CID 144538559) has the molecular formula C9H10N2O7 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
PubChem CID144538559
Molecular FormulaC9H10N2O7
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N2O7/c12-5-3-6(13)11(9(18)10-5)4(8(16)17)1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,17)(H,10,12,18)
InChIKeyVLSLMGSOCKICKK-UHFFFAOYSA-N
XLogP-1.23
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?
The IUPAC name of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid (CID 144538559) is 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid.
What is the SMILES notation for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?
The canonical SMILES for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)CC(=O)NC1=O.
What is the InChIKey of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?
The InChIKey is VLSLMGSOCKICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7/c12-5-3-6(13)11(9(18)10-5)4(8(16)17)1-2-7(14)15/h4H,1-3H2,(H,14,15)(H,16,17)(H,10,12,18).
What are the key properties of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?
2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid has a molecular weight of 258.19 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid is sourced from PubChem (CID 144538559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).