1-(1H-pyrrol-2-yl)pentane-1,3-dione

C9H11NO2 — CID 10749558

IUPAC1-(1H-pyrrol-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C9H11NO2/c1-2-7(11)6-9(12)8-4-3-5-10-8/h3-5,10H,2,6H2,1H3
InChIKeyFMCPUIHSUJLCIS-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.57
Rot. Bonds4

About 1-(1H-pyrrol-2-yl)pentane-1,3-dione

1-(1H-pyrrol-2-yl)pentane-1,3-dione (PubChem CID 10749558) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)pentane-1,3-dione
PubChem CID10749558
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-(1H-pyrrol-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc[nH]1
InChIInChI=1S/C9H11NO2/c1-2-7(11)6-9(12)8-4-3-5-10-8/h3-5,10H,2,6H2,1H3
InChIKeyFMCPUIHSUJLCIS-UHFFFAOYSA-N
XLogP1.57
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1H-pyrrol-2-yl)pentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The IUPAC name of 1-(1H-pyrrol-2-yl)pentane-1,3-dione (CID 10749558) is 1-(1H-pyrrol-2-yl)pentane-1,3-dione.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The canonical SMILES for 1-(1H-pyrrol-2-yl)pentane-1,3-dione is CCC(=O)CC(=O)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)pentane-1,3-dione?
The InChIKey is FMCPUIHSUJLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7(11)6-9(12)8-4-3-5-10-8/h3-5,10H,2,6H2,1H3.
What are the key properties of 1-(1H-pyrrol-2-yl)pentane-1,3-dione?
1-(1H-pyrrol-2-yl)pentane-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)pentane-1,3-dione is sourced from PubChem (CID 10749558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).