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

C11H9N3O6 — CID 66060839

IUPAC2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
SMILESO=C1CN(c2cc([N+](=O)[O-])ccc2C(=O)O)CC(=O)N1
InChIInChI=1S/C11H9N3O6/c15-9-4-13(5-10(16)12-9)8-3-6(14(19)20)1-2-7(8)11(17)18/h1-3H,4-5H2,(H,17,18)(H,12,15,16)
InChIKeyCCQDIXJBCWLWLD-UHFFFAOYSA-N
MW279.21 g/mol
LogP-0.24
Rot. Bonds3

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

2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid (PubChem CID 66060839) has the molecular formula C11H9N3O6 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
PubChem CID66060839
Molecular FormulaC11H9N3O6
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
SMILESO=C1CN(c2cc([N+](=O)[O-])ccc2C(=O)O)CC(=O)N1
InChIInChI=1S/C11H9N3O6/c15-9-4-13(5-10(16)12-9)8-3-6(14(19)20)1-2-7(8)11(17)18/h1-3H,4-5H2,(H,17,18)(H,12,15,16)
InChIKeyCCQDIXJBCWLWLD-UHFFFAOYSA-N
XLogP-0.24
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
CID 2925044
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718684

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid (CID 66060839) is 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid is O=C1CN(c2cc([N+](=O)[O-])ccc2C(=O)O)CC(=O)N1.
What is the InChIKey of 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The InChIKey is CCQDIXJBCWLWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6/c15-9-4-13(5-10(16)12-9)8-3-6(14(19)20)1-2-7(8)11(17)18/h1-3H,4-5H2,(H,17,18)(H,12,15,16).
What are the key properties of 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid has a molecular weight of 279.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 66060839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).