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

C12H11N3O6 — CID 82769905

IUPAC3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
SMILESCC1C(=O)NC(=O)CN1c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-6-11(17)13-10(16)5-14(6)9-4-7(12(18)19)2-3-8(9)15(20)21/h2-4,6H,5H2,1H3,(H,18,19)(H,13,16,17)
InChIKeyKTCHTBRMVGSCIL-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.14
Rot. Bonds3

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

3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid (PubChem CID 82769905) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
PubChem CID82769905
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
SMILESCC1C(=O)NC(=O)CN1c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-6-11(17)13-10(16)5-14(6)9-4-7(12(18)19)2-3-8(9)15(20)21/h2-4,6H,5H2,1H3,(H,18,19)(H,13,16,17)
InChIKeyKTCHTBRMVGSCIL-UHFFFAOYSA-N
XLogP0.14
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.14
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

4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
4-(4-acetyl-2-fluorophenyl)-3-methylpiperazine-2,6-dione
CID 66062919
4-amino-N,N-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)benzamide
CID 66062284
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
CID 82783897
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
CID 66063560

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid (CID 82769905) is 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid is CC1C(=O)NC(=O)CN1c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
The InChIKey is KTCHTBRMVGSCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-6-11(17)13-10(16)5-14(6)9-4-7(12(18)19)2-3-8(9)15(20)21/h2-4,6H,5H2,1H3,(H,18,19)(H,13,16,17).
What are the key properties of 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid?
3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid has a molecular weight of 293.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 82769905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).