4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione

C10H8FN3O4 — CID 80748576

IUPAC4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
SMILESO=C1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C10H8FN3O4/c11-6-1-7(3-8(2-6)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16)
InChIKeyUOVOHKDJDXYCMN-UHFFFAOYSA-N
MW253.19 g/mol
LogP0.20
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione

4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione (PubChem CID 80748576) has the molecular formula C10H8FN3O4 and a molecular weight of 253.19 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
PubChem CID80748576
Molecular FormulaC10H8FN3O4
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC Name4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
SMILESO=C1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C10H8FN3O4/c11-6-1-7(3-8(2-6)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16)
InChIKeyUOVOHKDJDXYCMN-UHFFFAOYSA-N
XLogP0.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione (CID 80748576) is 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione is O=C1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(=O)N1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione?
The InChIKey is UOVOHKDJDXYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O4/c11-6-1-7(3-8(2-6)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16).
What are the key properties of 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione?
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione has a molecular weight of 253.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione is sourced from PubChem (CID 80748576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).