1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione

C13H16N4O4 — CID 80832510

IUPAC1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione
SMILESCNc1cc(NC2CCC(=O)N(C)C2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-14-8-5-9(7-10(6-8)17(20)21)15-11-3-4-12(18)16(2)13(11)19/h5-7,11,14-15H,3-4H2,1-2H3
InChIKeyNGTJQOIGWDXSLE-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.20
Rot. Bonds4

About 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione

1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione (PubChem CID 80832510) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione
PubChem CID80832510
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione
SMILESCNc1cc(NC2CCC(=O)N(C)C2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-14-8-5-9(7-10(6-8)17(20)21)15-11-3-4-12(18)16(2)13(11)19/h5-7,11,14-15H,3-4H2,1-2H3
InChIKeyNGTJQOIGWDXSLE-UHFFFAOYSA-N
XLogP1.20
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.20
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-(3-hydrazinyl-5-nitroanilino)-1-methylpiperidine-2,6-dione
CID 80924745
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83095490
1-methyl-3-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]piperidine-2,6-dione
CID 80856468
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80786350
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
3-(4-acetyl-3-aminoanilino)-1-methylpiperidine-2,6-dione
CID 104528971
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
5-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]pyridine-2-carboxylic acid
CID 113435928
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione (CID 80832510) is 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione is CNc1cc(NC2CCC(=O)N(C)C2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione?
The InChIKey is NGTJQOIGWDXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-14-8-5-9(7-10(6-8)17(20)21)15-11-3-4-12(18)16(2)13(11)19/h5-7,11,14-15H,3-4H2,1-2H3.
What are the key properties of 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione?
1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione has a molecular weight of 292.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione is sourced from PubChem (CID 80832510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).