4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione

C11H12ClN3O2 — CID 66084854

IUPAC4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
SMILESNc1cc(CN2CC(=O)NC(=O)C2)ccc1Cl
InChIInChI=1S/C11H12ClN3O2/c12-8-2-1-7(3-9(8)13)4-15-5-10(16)14-11(17)6-15/h1-3H,4-6,13H2,(H,14,16,17)
InChIKeyHZPNQKHYIHYHSA-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.38
Rot. Bonds2

About 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione

4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione (PubChem CID 66084854) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
PubChem CID66084854
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
SMILESNc1cc(CN2CC(=O)NC(=O)C2)ccc1Cl
InChIInChI=1S/C11H12ClN3O2/c12-8-2-1-7(3-9(8)13)4-15-5-10(16)14-11(17)6-15/h1-3H,4-6,13H2,(H,14,16,17)
InChIKeyHZPNQKHYIHYHSA-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione (CID 66084854) is 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione is Nc1cc(CN2CC(=O)NC(=O)C2)ccc1Cl.
What is the InChIKey of 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione?
The InChIKey is HZPNQKHYIHYHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-8-2-1-7(3-9(8)13)4-15-5-10(16)14-11(17)6-15/h1-3H,4-6,13H2,(H,14,16,17).
What are the key properties of 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione?
4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione has a molecular weight of 253.69 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66084854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).