4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione

C11H9FN4O5 — CID 66061269

IUPAC4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
SMILESNc1cc(C(=O)N2CC(=O)NC(=O)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9FN4O5/c12-6-2-8(16(20)21)5(1-7(6)13)11(19)15-3-9(17)14-10(18)4-15/h1-2H,3-4,13H2,(H,14,17,18)
InChIKeyMIFDOGZRWWSXRD-UHFFFAOYSA-N
MW296.21 g/mol
LogP-0.59
Rot. Bonds2

About 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione

4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione (PubChem CID 66061269) has the molecular formula C11H9FN4O5 and a molecular weight of 296.21 g/mol. Its IUPAC name is 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
PubChem CID66061269
Molecular FormulaC11H9FN4O5
Molecular Weight296.21 g/mol
Exact Mass296.06
IUPAC Name4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
SMILESNc1cc(C(=O)N2CC(=O)NC(=O)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9FN4O5/c12-6-2-8(16(20)21)5(1-7(6)13)11(19)15-3-9(17)14-10(18)4-15/h1-2H,3-4,13H2,(H,14,17,18)
InChIKeyMIFDOGZRWWSXRD-UHFFFAOYSA-N
XLogP-0.59
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-0.59
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

(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62153182
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62152121
(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
4-(4-chloro-2-fluorobenzoyl)piperazine-2,6-dione
CID 66084168
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395
4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
CID 79772834
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione (CID 66061269) is 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione is Nc1cc(C(=O)N2CC(=O)NC(=O)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione?
The InChIKey is MIFDOGZRWWSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O5/c12-6-2-8(16(20)21)5(1-7(6)13)11(19)15-3-9(17)14-10(18)4-15/h1-2H,3-4,13H2,(H,14,17,18).
What are the key properties of 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione?
4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione has a molecular weight of 296.21 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).