2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid

C13H12N2O6 — CID 63110711

IUPAC2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
SMILESCC1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C(=O)C1
InChIInChI=1S/C13H12N2O6/c1-7-4-11(16)14(12(17)5-7)10-6-8(15(20)21)2-3-9(10)13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyCDENGBNNIPJQHL-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.58
Rot. Bonds3

About 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid

2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid (PubChem CID 63110711) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
PubChem CID63110711
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
SMILESCC1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C(=O)C1
InChIInChI=1S/C13H12N2O6/c1-7-4-11(16)14(12(17)5-7)10-6-8(15(20)21)2-3-9(10)13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyCDENGBNNIPJQHL-UHFFFAOYSA-N
XLogP1.58
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
CID 2925044
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718684
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
5-methoxy-2-(4-methyl-2,6-dioxopiperidin-1-yl)benzoic acid
CID 115411273
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
bis(4-nitrophthalic acid);zirconium
CID 5176883
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63100807

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid (CID 63110711) is 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid is CC1CC(=O)N(c2cc([N+](=O)[O-])ccc2C(=O)O)C(=O)C1.
What is the InChIKey of 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid?
The InChIKey is CDENGBNNIPJQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-7-4-11(16)14(12(17)5-7)10-6-8(15(20)21)2-3-9(10)13(18)19/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid?
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid has a molecular weight of 292.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 63110711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).