3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione

C13H16N4O4 — CID 80833167

IUPAC3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-3-9-13(19)15-11(18)7-16(9)10-6-4-5-8(14-2)12(10)17(20)21/h4-6,9,14H,3,7H2,1-2H3,(H,15,18,19)
InChIKeyUWLKBTJDSCJBSY-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.88
Rot. Bonds4

About 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione

3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione (PubChem CID 80833167) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
PubChem CID80833167
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-3-9-13(19)15-11(18)7-16(9)10-6-4-5-8(14-2)12(10)17(20)21/h4-6,9,14H,3,7H2,1-2H3,(H,15,18,19)
InChIKeyUWLKBTJDSCJBSY-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione (CID 80833167) is 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione?
The InChIKey is UWLKBTJDSCJBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-9-13(19)15-11(18)7-16(9)10-6-4-5-8(14-2)12(10)17(20)21/h4-6,9,14H,3,7H2,1-2H3,(H,15,18,19).
What are the key properties of 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione?
3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione has a molecular weight of 292.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione is sourced from PubChem (CID 80833167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).