4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

C13H14FN3O4 — CID 63606868

IUPAC4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyJZZTVTAVKXFEAP-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.08
Rot. Bonds2

About 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one

4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63606868) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
PubChem CID63606868
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyJZZTVTAVKXFEAP-UHFFFAOYSA-N
XLogP1.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.08
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'}

Analyze 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 81005031
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(2-chloro-6-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63659145
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 63744029
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
CID 63606089
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
4-[4-(dimethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606700
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one (CID 63606868) is 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is JZZTVTAVKXFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-13(2)12(19)15-5-6-16(13)11(18)8-3-4-9(14)10(7-8)17(20)21/h3-4,7H,5-6H2,1-2H3,(H,15,19).
What are the key properties of 4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one?
4-(4-fluoro-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 295.27 g/mol, XLogP of 1.08, 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)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).