3-(hydroxymethylidene)-1-methylpiperidin-2-one

C7H11NO2 — CID 86249464

IUPAC3-(hydroxymethylidene)-1-methylpiperidin-2-one
SMILESCN1CCCC(=CO)C1=O
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-9)7(8)10/h5,9H,2-4H2,1H3
InChIKeyKQJACJVFSLUVRC-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.68
Rot. Bonds

About 3-(hydroxymethylidene)-1-methylpiperidin-2-one

3-(hydroxymethylidene)-1-methylpiperidin-2-one (PubChem CID 86249464) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(hydroxymethylidene)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-(hydroxymethylidene)-1-methylpiperidin-2-one
PubChem CID86249464
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-(hydroxymethylidene)-1-methylpiperidin-2-one
SMILESCN1CCCC(=CO)C1=O
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-9)7(8)10/h5,9H,2-4H2,1H3
InChIKeyKQJACJVFSLUVRC-UHFFFAOYSA-N
XLogP0.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethylidene)-1-methylpiperidin-2-one?
The IUPAC name of 3-(hydroxymethylidene)-1-methylpiperidin-2-one (CID 86249464) is 3-(hydroxymethylidene)-1-methylpiperidin-2-one.
What is the SMILES notation for 3-(hydroxymethylidene)-1-methylpiperidin-2-one?
The canonical SMILES for 3-(hydroxymethylidene)-1-methylpiperidin-2-one is CN1CCCC(=CO)C1=O.
What is the InChIKey of 3-(hydroxymethylidene)-1-methylpiperidin-2-one?
The InChIKey is KQJACJVFSLUVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-9)7(8)10/h5,9H,2-4H2,1H3.
What are the key properties of 3-(hydroxymethylidene)-1-methylpiperidin-2-one?
3-(hydroxymethylidene)-1-methylpiperidin-2-one has a molecular weight of 141.17 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethylidene)-1-methylpiperidin-2-one is sourced from PubChem (CID 86249464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).