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

C13H13ClN2O4 — CID 114845051

IUPAC4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-5-7(14)3-4-8(10)13(19)20/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyASAWEDNXFPBOTM-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.28
Rot. Bonds3

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

4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (PubChem CID 114845051) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
PubChem CID114845051
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-5-7(14)3-4-8(10)13(19)20/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyASAWEDNXFPBOTM-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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Related Compounds

3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 107988303
3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115935225
4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114845046
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235
(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 114858489
3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 79026793
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 114891889

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (CID 114845051) is 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is CCC1C(=O)NC(=O)CN1c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is ASAWEDNXFPBOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-9-12(18)15-11(17)6-16(9)10-5-7(14)3-4-8(10)13(19)20/h3-5,9H,2,6H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
4-chloro-2-(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 4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114845051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).