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

C9H7ClFN3O2 — CID 79727997

IUPAC4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione
SMILESO=C1CN(c2ncc(Cl)cc2F)CC(=O)N1
InChIInChI=1S/C9H7ClFN3O2/c10-5-1-6(11)9(12-2-5)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16)
InChIKeyKQZSMGOMHNGHJZ-UHFFFAOYSA-N
MW243.62 g/mol
LogP0.34
Rot. Bonds1

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

4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione (PubChem CID 79727997) has the molecular formula C9H7ClFN3O2 and a molecular weight of 243.62 g/mol. Its IUPAC name is 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione
PubChem CID79727997
Molecular FormulaC9H7ClFN3O2
Molecular Weight243.62 g/mol
Exact Mass243.02
IUPAC Name4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione
SMILESO=C1CN(c2ncc(Cl)cc2F)CC(=O)N1
InChIInChI=1S/C9H7ClFN3O2/c10-5-1-6(11)9(12-2-5)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16)
InChIKeyKQZSMGOMHNGHJZ-UHFFFAOYSA-N
XLogP0.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione?
The IUPAC name of 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione (CID 79727997) is 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione?
The canonical SMILES for 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione is O=C1CN(c2ncc(Cl)cc2F)CC(=O)N1.
What is the InChIKey of 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione?
The InChIKey is KQZSMGOMHNGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O2/c10-5-1-6(11)9(12-2-5)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16).
What are the key properties of 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione?
4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione has a molecular weight of 243.62 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-fluoro-2-pyridinyl)piperazine-2,6-dione is sourced from PubChem (CID 79727997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).