3-methyl-1-piperidin-1-ylpentane-1,2-dione

C11H19NO2 — CID 86093435

IUPAC3-methyl-1-piperidin-1-ylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C11H19NO2/c1-3-9(2)10(13)11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyKZNBKBNDYBHZMI-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.61
Rot. Bonds3

About 3-methyl-1-piperidin-1-ylpentane-1,2-dione

3-methyl-1-piperidin-1-ylpentane-1,2-dione (PubChem CID 86093435) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-methyl-1-piperidin-1-ylpentane-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-piperidin-1-ylpentane-1,2-dione
PubChem CID86093435
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-methyl-1-piperidin-1-ylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C11H19NO2/c1-3-9(2)10(13)11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyKZNBKBNDYBHZMI-UHFFFAOYSA-N
XLogP1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-1-ylpentane-1,2-dione?
The IUPAC name of 3-methyl-1-piperidin-1-ylpentane-1,2-dione (CID 86093435) is 3-methyl-1-piperidin-1-ylpentane-1,2-dione.
What is the SMILES notation for 3-methyl-1-piperidin-1-ylpentane-1,2-dione?
The canonical SMILES for 3-methyl-1-piperidin-1-ylpentane-1,2-dione is CCC(C)C(=O)C(=O)N1CCCCC1.
What is the InChIKey of 3-methyl-1-piperidin-1-ylpentane-1,2-dione?
The InChIKey is KZNBKBNDYBHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-9(2)10(13)11(14)12-7-5-4-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-piperidin-1-ylpentane-1,2-dione?
3-methyl-1-piperidin-1-ylpentane-1,2-dione has a molecular weight of 197.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-1-ylpentane-1,2-dione is sourced from PubChem (CID 86093435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).