1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione

C18H20N2O5 — CID 160944392

IUPAC1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione
SMILESCC(=O)CC(=O)CC(=O)c1cc[nH]c1.CC(=O)CC(=O)c1cc[nH]c1
InChIInChI=1S/C10H11NO3.C8H9NO2/c1-7(12)4-9(13)5-10(14)8-2-3-11-6-8;1-6(10)4-8(11)7-2-3-9-5-7/h2-3,6,11H,4-5H2,1H3;2-3,5,9H,4H2,1H3
InChIKeySUXQXVYXZOAFOC-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.31
Rot. Bonds8

About 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione

1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione (PubChem CID 160944392) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione.

Molecular Properties

Compound Name1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione
PubChem CID160944392
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione
SMILESCC(=O)CC(=O)CC(=O)c1cc[nH]c1.CC(=O)CC(=O)c1cc[nH]c1
InChIInChI=1S/C10H11NO3.C8H9NO2/c1-7(12)4-9(13)5-10(14)8-2-3-11-6-8;1-6(10)4-8(11)7-2-3-9-5-7/h2-3,6,11H,4-5H2,1H3;2-3,5,9H,4H2,1H3
InChIKeySUXQXVYXZOAFOC-UHFFFAOYSA-N
XLogP2.31
TPSA116.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione?
The IUPAC name of 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione (CID 160944392) is 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione.
What is the SMILES notation for 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione?
The canonical SMILES for 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione is CC(=O)CC(=O)CC(=O)c1cc[nH]c1.CC(=O)CC(=O)c1cc[nH]c1.
What is the InChIKey of 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione?
The InChIKey is SUXQXVYXZOAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.C8H9NO2/c1-7(12)4-9(13)5-10(14)8-2-3-11-6-8;1-6(10)4-8(11)7-2-3-9-5-7/h2-3,6,11H,4-5H2,1H3;2-3,5,9H,4H2,1H3.
What are the key properties of 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione?
1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione has a molecular weight of 344.37 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-yl)butane-1,3-dione;1-(1H-pyrrol-3-yl)hexane-1,3,5-trione is sourced from PubChem (CID 160944392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).