3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione

C13H15N3O5 — CID 80732041

IUPAC3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
SMILESCCOc1cc(NC2CCC(=O)NC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-2-21-10-6-8(5-9(7-10)16(19)20)14-11-3-4-12(17)15-13(11)18/h5-7,11,14H,2-4H2,1H3,(H,15,17,18)
InChIKeyAVDWSVIWIVINNF-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.21
Rot. Bonds5

About 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione

3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione (PubChem CID 80732041) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
PubChem CID80732041
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione
SMILESCCOc1cc(NC2CCC(=O)NC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-2-21-10-6-8(5-9(7-10)16(19)20)14-11-3-4-12(17)15-13(11)18/h5-7,11,14H,2-4H2,1H3,(H,15,17,18)
InChIKeyAVDWSVIWIVINNF-UHFFFAOYSA-N
XLogP1.21
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.21
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

N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80724445
3-[(3-chloro-5-nitro-2-pyridinyl)amino]piperidine-2,6-dione
CID 103824174
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione?
The IUPAC name of 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione (CID 80732041) is 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione?
The canonical SMILES for 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione is CCOc1cc(NC2CCC(=O)NC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione?
The InChIKey is AVDWSVIWIVINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-2-21-10-6-8(5-9(7-10)16(19)20)14-11-3-4-12(17)15-13(11)18/h5-7,11,14H,2-4H2,1H3,(H,15,17,18).
What are the key properties of 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione?
3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione has a molecular weight of 293.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-nitroanilino)piperidine-2,6-dione is sourced from PubChem (CID 80732041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).