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

C13H15N3O4 — CID 115935225

IUPAC3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-2-9-12(18)15-10(17)6-16(9)11-7(13(19)20)4-3-5-8(11)14/h3-5,9H,2,6,14H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyGJBRWQRAYPMXTD-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.21
Rot. Bonds3

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

3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (PubChem CID 115935225) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
PubChem CID115935225
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCCC1C(=O)NC(=O)CN1c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H15N3O4/c1-2-9-12(18)15-10(17)6-16(9)11-7(13(19)20)4-3-5-8(11)14/h3-5,9H,2,6,14H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyGJBRWQRAYPMXTD-UHFFFAOYSA-N
XLogP0.21
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 107108386
4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 114845051
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
3-amino-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzoic acid
CID 115934088
5-amino-6-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carboxamide
CID 114406910
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66067254
4-(2,3-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069479
2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
CID 115992830
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid (CID 115935225) is 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is CCC1C(=O)NC(=O)CN1c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is GJBRWQRAYPMXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-9-12(18)15-10(17)6-16(9)11-7(13(19)20)4-3-5-8(11)14/h3-5,9H,2,6,14H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 115935225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).