4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione

C12H14N4O4 — CID 106751750

IUPAC4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H14N4O4/c1-2-9-12(18)14-11(17)6-15(9)7-3-4-10(16(19)20)8(13)5-7/h3-5,9H,2,6,13H2,1H3,(H,14,17,18)
InChIKeySRAUEOQADSNXAO-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.42
Rot. Bonds3

About 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione

4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione (PubChem CID 106751750) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
PubChem CID106751750
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H14N4O4/c1-2-9-12(18)14-11(17)6-15(9)7-3-4-10(16(19)20)8(13)5-7/h3-5,9H,2,6,13H2,1H3,(H,14,17,18)
InChIKeySRAUEOQADSNXAO-UHFFFAOYSA-N
XLogP0.42
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
CID 81282167
4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione
CID 79603828
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
CID 66068364
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
CID 80833167
4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
CID 66068775
4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66068872
4-[6-[(1R)-1-aminopropyl]-3-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 103937468
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione (CID 106751750) is 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is SRAUEOQADSNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-2-9-12(18)14-11(17)6-15(9)7-3-4-10(16(19)20)8(13)5-7/h3-5,9H,2,6,13H2,1H3,(H,14,17,18).
What are the key properties of 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione?
4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 278.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 106751750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).