4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid

C14H16N2O4 — CID 66067764

IUPAC4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H16N2O4/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-9(14(19)20)6-8(11)2/h4-6,10H,3,7H2,1-2H3,(H,19,20)(H,15,17,18)
InChIKeyXEBUVELYFVAAAW-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.93
Rot. Bonds3

About 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid

4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid (PubChem CID 66067764) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
PubChem CID66067764
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H16N2O4/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-9(14(19)20)6-8(11)2/h4-6,10H,3,7H2,1-2H3,(H,19,20)(H,15,17,18)
InChIKeyXEBUVELYFVAAAW-UHFFFAOYSA-N
XLogP0.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid (CID 66067764) is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid is CCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid?
The InChIKey is XEBUVELYFVAAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-9(14(19)20)6-8(11)2/h4-6,10H,3,7H2,1-2H3,(H,19,20)(H,15,17,18).
What are the key properties of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid?
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 66067764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).