4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione

C12H11N3O5 — CID 66083788

IUPAC4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
SMILESCc1cc(C(=O)N2CC(=O)NC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-4-8(2-3-9(7)15(19)20)12(18)14-5-10(16)13-11(17)6-14/h2-4H,5-6H2,1H3,(H,13,16,17)
InChIKeyKRECPMITRKUZDL-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.00
Rot. Bonds2

About 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione

4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione (PubChem CID 66083788) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
PubChem CID66083788
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
SMILESCc1cc(C(=O)N2CC(=O)NC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-4-8(2-3-9(7)15(19)20)12(18)14-5-10(16)13-11(17)6-14/h2-4H,5-6H2,1H3,(H,13,16,17)
InChIKeyKRECPMITRKUZDL-UHFFFAOYSA-N
XLogP0.00
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 79507363
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione (CID 66083788) is 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione is Cc1cc(C(=O)N2CC(=O)NC(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione?
The InChIKey is KRECPMITRKUZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-4-8(2-3-9(7)15(19)20)12(18)14-5-10(16)13-11(17)6-14/h2-4H,5-6H2,1H3,(H,13,16,17).
What are the key properties of 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione?
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione has a molecular weight of 277.24 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66083788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).