1-heptan-2-ylpyrrolidine-2,4-dione

C11H19NO2 — CID 79515392

IUPAC1-heptan-2-ylpyrrolidine-2,4-dione
SMILESCCCCCC(C)N1CC(=O)CC1=O
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-9(2)12-8-10(13)7-11(12)14/h9H,3-8H2,1-2H3
InChIKeyMKMWZNMHOORQPP-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.76
Rot. Bonds5

About 1-heptan-2-ylpyrrolidine-2,4-dione

1-heptan-2-ylpyrrolidine-2,4-dione (PubChem CID 79515392) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-heptan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-heptan-2-ylpyrrolidine-2,4-dione
PubChem CID79515392
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-heptan-2-ylpyrrolidine-2,4-dione
SMILESCCCCCC(C)N1CC(=O)CC1=O
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-9(2)12-8-10(13)7-11(12)14/h9H,3-8H2,1-2H3
InChIKeyMKMWZNMHOORQPP-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexan-2-ylpiperidine-2,4-dione
CID 79517147
1-octan-2-ylpiperazine-2,5-dione
CID 64955606
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
1-(3-methylpentan-2-yl)pyrrolidine-2,4-dione
CID 79515224
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
3-heptan-2-yl-5-propan-2-ylimidazolidin-4-one
CID 83252650
3-heptan-2-yl-5-propylimidazolidin-4-one
CID 83253979
3-octan-2-yl-5-propan-2-ylimidazolidin-4-one
CID 83247931
3-heptan-2-yl-5-(2-methylpropyl)imidazolidin-4-one
CID 83254098
5-(2-methylpropyl)-3-octan-2-ylimidazolidin-4-one
CID 83246616
3-hexadecan-2-ylimidazolidine-2,4-dione
CID 70547028
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of 1-heptan-2-ylpyrrolidine-2,4-dione (CID 79515392) is 1-heptan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for 1-heptan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for 1-heptan-2-ylpyrrolidine-2,4-dione is CCCCCC(C)N1CC(=O)CC1=O.
What is the InChIKey of 1-heptan-2-ylpyrrolidine-2,4-dione?
The InChIKey is MKMWZNMHOORQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-5-6-9(2)12-8-10(13)7-11(12)14/h9H,3-8H2,1-2H3.
What are the key properties of 1-heptan-2-ylpyrrolidine-2,4-dione?
1-heptan-2-ylpyrrolidine-2,4-dione has a molecular weight of 197.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 79515392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).