4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione

C13H13N3O5 — CID 66063313

IUPAC4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
SMILESCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c1-7-13(19)14-12(18)6-15(7)10-4-3-9(8(2)17)5-11(10)16(20)21/h3-5,7H,6H2,1-2H3,(H,14,18,19)
InChIKeyZMBUSKSQJJKDKX-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.65
Rot. Bonds3

About 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione

4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione (PubChem CID 66063313) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
PubChem CID66063313
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
SMILESCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c1-7-13(19)14-12(18)6-15(7)10-4-3-9(8(2)17)5-11(10)16(20)21/h3-5,7H,6H2,1-2H3,(H,14,18,19)
InChIKeyZMBUSKSQJJKDKX-UHFFFAOYSA-N
XLogP0.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
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-(2-methyl-3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 82769905
4-(4-acetyl-2-fluorophenyl)-3-methylpiperazine-2,6-dione
CID 66062919
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
1-[4-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 51076923
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270448
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
4-amino-N,N-dimethyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)benzamide
CID 66062284
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione (CID 66063313) is 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione is CC(=O)c1ccc(N2CC(=O)NC(=O)C2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione?
The InChIKey is ZMBUSKSQJJKDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-13(19)14-12(18)6-15(7)10-4-3-9(8(2)17)5-11(10)16(20)21/h3-5,7H,6H2,1-2H3,(H,14,18,19).
What are the key properties of 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione?
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione has a molecular weight of 291.26 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).