3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione

C11H15NO2 — CID 68529901

IUPAC3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)n1cccc1
InChIInChI=1S/C11H15NO2/c1-4-11(2,3)9(13)10(14)12-7-5-6-8-12/h5-8H,4H2,1-3H3
InChIKeyOYRQQZXYTBYQBP-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.13
Rot. Bonds3

About 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione

3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione (PubChem CID 68529901) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione
PubChem CID68529901
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)n1cccc1
InChIInChI=1S/C11H15NO2/c1-4-11(2,3)9(13)10(14)12-7-5-6-8-12/h5-8H,4H2,1-3H3
InChIKeyOYRQQZXYTBYQBP-UHFFFAOYSA-N
XLogP2.13
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione (CID 68529901) is 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)n1cccc1.
What is the InChIKey of 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione?
The InChIKey is OYRQQZXYTBYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-11(2,3)9(13)10(14)12-7-5-6-8-12/h5-8H,4H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione?
3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione has a molecular weight of 193.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyrrol-1-ylpentane-1,2-dione is sourced from PubChem (CID 68529901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).