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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Related Compounds

2-(azepan-2-yl)cycloheptane-1,3-dione
CID 107430820
(2R)-2-[(2S)-pyrrolidin-2-yl]cyclopentan-1-one
CID 97048991
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-one
CID 70494313
5-methyl-2-piperidin-2-ylcyclohexane-1,3-dione
CID 130595743
(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one
CID 154878689
(5R)-5-[(2S)-pyrrolidin-2-yl]imidazolidine-2,4-dione
CID 66907470
2-cyclopropylpiperidin-3-one
CID 115011356
1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
CID 67562066
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
CID 58044710
2-pyrrolidin-2-ylpiperidine
CID 14810994
5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone
CID 18377854
4-piperidin-2-ylcyclohexan-1-one
CID 83262290

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).