1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione

C19H17N3O5 — CID 166175260

IUPAC1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C19H17N3O5/c23-17(14-4-2-1-3-5-14)10-11-20-12-13-21(19(25)18(20)24)15-6-8-16(9-7-15)22(26)27/h1-9H,10-13H2
InChIKeyXGJNYYQLANKHGH-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.04
Rot. Bonds6

About 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione

1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione (PubChem CID 166175260) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione
PubChem CID166175260
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione
SMILESO=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C19H17N3O5/c23-17(14-4-2-1-3-5-14)10-11-20-12-13-21(19(25)18(20)24)15-6-8-16(9-7-15)22(26)27/h1-9H,10-13H2
InChIKeyXGJNYYQLANKHGH-UHFFFAOYSA-N
XLogP2.04
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
1-ethyl-4-(4-oxo-4-phenylbutyl)piperazine-2,3-dione
CID 62017487
3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036176
(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 93321618
1-(3-amino-3-methylbutyl)-3-(4-nitrophenyl)imidazolidin-2-one
CID 13393268
3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
CID 10651533
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
CID 156782332
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-nitro-N-phenacylbenzamide
CID 51706703
4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 11405654

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione?
The IUPAC name of 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione (CID 166175260) is 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione?
The canonical SMILES for 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione is O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O)c1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione?
The InChIKey is XGJNYYQLANKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c23-17(14-4-2-1-3-5-14)10-11-20-12-13-21(19(25)18(20)24)15-6-8-16(9-7-15)22(26)27/h1-9H,10-13H2.
What are the key properties of 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione?
1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione has a molecular weight of 367.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 166175260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).