2-pyrrolidin-2-ylcyclohexane-1,3-dione

C10H15NO2 — CID 107430772

IUPAC2-pyrrolidin-2-ylcyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C1CCCN1
InChIInChI=1S/C10H15NO2/c12-8-4-1-5-9(13)10(8)7-3-2-6-11-7/h7,10-11H,1-6H2
InChIKeyTXWHXGNNWOLRQQ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.68
Rot. Bonds1

About 2-pyrrolidin-2-ylcyclohexane-1,3-dione

2-pyrrolidin-2-ylcyclohexane-1,3-dione (PubChem CID 107430772) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-pyrrolidin-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-pyrrolidin-2-ylcyclohexane-1,3-dione
PubChem CID107430772
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-pyrrolidin-2-ylcyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C1CCCN1
InChIInChI=1S/C10H15NO2/c12-8-4-1-5-9(13)10(8)7-3-2-6-11-7/h7,10-11H,1-6H2
InChIKeyTXWHXGNNWOLRQQ-UHFFFAOYSA-N
XLogP0.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-ylcyclohexane-1,3-dione?
The IUPAC name of 2-pyrrolidin-2-ylcyclohexane-1,3-dione (CID 107430772) is 2-pyrrolidin-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-pyrrolidin-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-pyrrolidin-2-ylcyclohexane-1,3-dione is O=C1CCCC(=O)C1C1CCCN1.
What is the InChIKey of 2-pyrrolidin-2-ylcyclohexane-1,3-dione?
The InChIKey is TXWHXGNNWOLRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-8-4-1-5-9(13)10(8)7-3-2-6-11-7/h7,10-11H,1-6H2.
What are the key properties of 2-pyrrolidin-2-ylcyclohexane-1,3-dione?
2-pyrrolidin-2-ylcyclohexane-1,3-dione has a molecular weight of 181.23 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 107430772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).