1-pyrrolidin-1-ylpentane-1,2,4-trione

C9H13NO3 — CID 86731962

IUPAC1-pyrrolidin-1-ylpentane-1,2,4-trione
SMILESCC(=O)CC(=O)C(=O)N1CCCC1
InChIInChI=1S/C9H13NO3/c1-7(11)6-8(12)9(13)10-4-2-3-5-10/h2-6H2,1H3
InChIKeyQICIJURRBSTILF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.16
Rot. Bonds3

About 1-pyrrolidin-1-ylpentane-1,2,4-trione

1-pyrrolidin-1-ylpentane-1,2,4-trione (PubChem CID 86731962) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpentane-1,2,4-trione.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpentane-1,2,4-trione
PubChem CID86731962
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-pyrrolidin-1-ylpentane-1,2,4-trione
SMILESCC(=O)CC(=O)C(=O)N1CCCC1
InChIInChI=1S/C9H13NO3/c1-7(11)6-8(12)9(13)10-4-2-3-5-10/h2-6H2,1H3
InChIKeyQICIJURRBSTILF-UHFFFAOYSA-N
XLogP0.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 143432619
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N-(2-oxopropyl)azepane-1-carboxamide
CID 79152815
2-oxo-N-prop-1-en-2-yl-2-pyrrolidin-1-ylacetamide
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2-(azepan-1-yl)-N-ethyl-2-oxoacetamide
CID 108521159
3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 71318871
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
4-methyl-1-pyrrolidin-1-ylpent-3-ene-1,2-dione
CID 150340291
N-ethylethanamine;1-piperidin-1-ylethanone
CID 143658502

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpentane-1,2,4-trione?
The IUPAC name of 1-pyrrolidin-1-ylpentane-1,2,4-trione (CID 86731962) is 1-pyrrolidin-1-ylpentane-1,2,4-trione.
What is the SMILES notation for 1-pyrrolidin-1-ylpentane-1,2,4-trione?
The canonical SMILES for 1-pyrrolidin-1-ylpentane-1,2,4-trione is CC(=O)CC(=O)C(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylpentane-1,2,4-trione?
The InChIKey is QICIJURRBSTILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(11)6-8(12)9(13)10-4-2-3-5-10/h2-6H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylpentane-1,2,4-trione?
1-pyrrolidin-1-ylpentane-1,2,4-trione has a molecular weight of 183.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpentane-1,2,4-trione is sourced from PubChem (CID 86731962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).