1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione

C12H13Cl2N3O2 — CID 106994241

IUPAC1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Cl)nc2Cl)CC1=O
InChIInChI=1S/C12H13Cl2N3O2/c1-2-16-6-11(19)17(7-10(16)18)5-8-3-4-9(13)15-12(8)14/h3-4H,2,5-7H2,1H3
InChIKeyWWFYMIYCBXXOAV-UHFFFAOYSA-N
MW302.16 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione

1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 106994241) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione
PubChem CID106994241
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Name1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Cl)nc2Cl)CC1=O
InChIInChI=1S/C12H13Cl2N3O2/c1-2-16-6-11(19)17(7-10(16)18)5-8-3-4-9(13)15-12(8)14/h3-4H,2,5-7H2,1H3
InChIKeyWWFYMIYCBXXOAV-UHFFFAOYSA-N
XLogP1.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione (CID 106994241) is 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2ccc(Cl)nc2Cl)CC1=O.
What is the InChIKey of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is WWFYMIYCBXXOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c1-2-16-6-11(19)17(7-10(16)18)5-8-3-4-9(13)15-12(8)14/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione?
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 302.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 106994241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).