2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

C8H10N2O5 — CID 11806049

IUPAC2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H10N2O5/c1-2-8(3-4(11)12)5(13)9-7(15)10-6(8)14/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14,15)
InChIKeyJRRACYWVWPOJOL-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.78
Rot. Bonds3

About 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (PubChem CID 11806049) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
PubChem CID11806049
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCC1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H10N2O5/c1-2-8(3-4(11)12)5(13)9-7(15)10-6(8)14/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14,15)
InChIKeyJRRACYWVWPOJOL-UHFFFAOYSA-N
XLogP-0.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (CID 11806049) is 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is CCC1(CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The InChIKey is JRRACYWVWPOJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-2-8(3-4(11)12)5(13)9-7(15)10-6(8)14/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14,15).
What are the key properties of 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid has a molecular weight of 214.18 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 11806049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).