4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one

C11H9F2N3O4 — CID 79772708

IUPAC4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C11H9F2N3O4/c12-6-1-2-7(16(19)20)10(13)9(6)11(18)15-4-3-14-8(17)5-15/h1-2H,3-5H2,(H,14,17)
InChIKeyHZTUXOKDIIFMGZ-UHFFFAOYSA-N
MW285.21 g/mol
LogP0.44
Rot. Bonds2

About 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one

4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one (PubChem CID 79772708) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
PubChem CID79772708
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C11H9F2N3O4/c12-6-1-2-7(16(19)20)10(13)9(6)11(18)15-4-3-14-8(17)5-15/h1-2H,3-5H2,(H,14,17)
InChIKeyHZTUXOKDIIFMGZ-UHFFFAOYSA-N
XLogP0.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one (CID 79772708) is 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one is O=C1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1.
What is the InChIKey of 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one?
The InChIKey is HZTUXOKDIIFMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c12-6-1-2-7(16(19)20)10(13)9(6)11(18)15-4-3-14-8(17)5-15/h1-2H,3-5H2,(H,14,17).
What are the key properties of 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one?
4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one has a molecular weight of 285.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 79772708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).