4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one

C11H10FN3O4 — CID 43215729

IUPAC4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H10FN3O4/c12-8-2-1-7(5-9(8)15(18)19)11(17)14-4-3-13-10(16)6-14/h1-2,5H,3-4,6H2,(H,13,16)
InChIKeyLBBAIPTUIBTZJJ-UHFFFAOYSA-N
MW267.22 g/mol
LogP0.31
Rot. Bonds2

About 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one

4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one (PubChem CID 43215729) has the molecular formula C11H10FN3O4 and a molecular weight of 267.22 g/mol. Its IUPAC name is 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
PubChem CID43215729
Molecular FormulaC11H10FN3O4
Molecular Weight267.22 g/mol
Exact Mass267.07
IUPAC Name4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H10FN3O4/c12-8-2-1-7(5-9(8)15(18)19)11(17)14-4-3-13-10(16)6-14/h1-2,5H,3-4,6H2,(H,13,16)
InChIKeyLBBAIPTUIBTZJJ-UHFFFAOYSA-N
XLogP0.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 50.31
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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Related Compounds

4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
CID 79772708
4-(3-hydrazinyl-4-nitrobenzoyl)piperazin-2-one
CID 62681618
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63606868
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one (CID 43215729) is 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one is O=C1CN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one?
The InChIKey is LBBAIPTUIBTZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4/c12-8-2-1-7(5-9(8)15(18)19)11(17)14-4-3-13-10(16)6-14/h1-2,5H,3-4,6H2,(H,13,16).
What are the key properties of 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one?
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one has a molecular weight of 267.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 43215729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).