4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione

C11H13N3O3 — CID 80629400

IUPAC4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione
SMILESCc1cc(CO)cnc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H13N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,15H,4-6H2,1H3,(H,13,16,17)
InChIKeyVXAFNAWJFXFHFA-UHFFFAOYSA-N
MW235.24 g/mol
LogP-0.65
Rot. Bonds2

About 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione

4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione (PubChem CID 80629400) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione
PubChem CID80629400
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione
SMILESCc1cc(CO)cnc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H13N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,15H,4-6H2,1H3,(H,13,16,17)
InChIKeyVXAFNAWJFXFHFA-UHFFFAOYSA-N
XLogP-0.65
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione?
The IUPAC name of 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione (CID 80629400) is 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione?
The canonical SMILES for 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione is Cc1cc(CO)cnc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione?
The InChIKey is VXAFNAWJFXFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,15H,4-6H2,1H3,(H,13,16,17).
What are the key properties of 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione?
4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione has a molecular weight of 235.24 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-3-methyl-2-pyridinyl]piperazine-2,6-dione is sourced from PubChem (CID 80629400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).