1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione

C11H13NO3 — CID 20696780

IUPAC1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1cc(C)cn1C
InChIInChI=1S/C11H13NO3/c1-7-4-9(12(3)6-7)11(15)5-10(14)8(2)13/h4,6H,5H2,1-3H3
InChIKeyVLNWTHQCQSWOJI-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds4

About 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione

1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione (PubChem CID 20696780) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione
PubChem CID20696780
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1cc(C)cn1C
InChIInChI=1S/C11H13NO3/c1-7-4-9(12(3)6-7)11(15)5-10(14)8(2)13/h4,6H,5H2,1-3H3
InChIKeyVLNWTHQCQSWOJI-UHFFFAOYSA-N
XLogP1.06
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione?
The IUPAC name of 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione (CID 20696780) is 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione?
The canonical SMILES for 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1cc(C)cn1C.
What is the InChIKey of 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione?
The InChIKey is VLNWTHQCQSWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-4-9(12(3)6-7)11(15)5-10(14)8(2)13/h4,6H,5H2,1-3H3.
What are the key properties of 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione?
1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione has a molecular weight of 207.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione is sourced from PubChem (CID 20696780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).