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

C13H13ClN2O4 — CID 81152303

IUPAC3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-4-3-7(13(19)20)5-8(10)14/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyPTSGVOFOGKXAFY-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.28
Rot. Bonds3

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

3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (PubChem CID 81152303) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
PubChem CID81152303
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-4-3-7(13(19)20)5-8(10)14/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyPTSGVOFOGKXAFY-UHFFFAOYSA-N
XLogP1.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.28
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 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (CID 81152303) is 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is CCC1C(=O)NC(=O)CN1c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is PTSGVOFOGKXAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-4-3-7(13(19)20)5-8(10)14/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid has a molecular weight of 296.71 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 81152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).