3-butylpyrrole-2,5-dione

C16H22N2O4 — CID 159512503

IUPAC3-butylpyrrole-2,5-dione
SMILESCCCCC1=CC(=O)NC1=O.CCCCC1=CC(=O)NC1=O
InChIInChI=1S/2C8H11NO2/c2*1-2-3-4-6-5-7(10)9-8(6)11/h2*5H,2-4H2,1H3,(H,9,10,11)
InChIKeyMATWHHLDJOPJNQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.52
Rot. Bonds6

About 3-butylpyrrole-2,5-dione

3-butylpyrrole-2,5-dione (PubChem CID 159512503) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-butylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-butylpyrrole-2,5-dione
PubChem CID159512503
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-butylpyrrole-2,5-dione
SMILESCCCCC1=CC(=O)NC1=O.CCCCC1=CC(=O)NC1=O
InChIInChI=1S/2C8H11NO2/c2*1-2-3-4-6-5-7(10)9-8(6)11/h2*5H,2-4H2,1H3,(H,9,10,11)
InChIKeyMATWHHLDJOPJNQ-UHFFFAOYSA-N
XLogP1.52
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-docosylpyrrole-2,5-dione
CID 57312811
3-pentadecylpyrrole-2,5-dione
CID 15598201
3-[3-(methylamino)propyl]pyrrole-2,5-dione
CID 141339272
3-[3-(dimethylamino)propyl]pyrrole-2,5-dione
CID 66615976
3-ethylpyrrole-2,5-dione;platinum
CID 158506133
3-[2-(diethylamino)ethyl]pyrrole-2,5-dione
CID 66615989
3-ethylpyrrole-2,5-dione;hydrazine
CID 159897109
3-(2,5-dioxopyrrol-3-yl)propane-1-sulfonic acid
CID 150149145
3-(2,5-dioxopyrrol-3-yl)propylcarbamic acid
CID 91057057
3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
CID 67842865
3-[(2,5-dioxopyrrol-3-yl)methoxymethyl]pyrrole-2,5-dione
CID 54291536
3-pentylsulfanylpyrrole-2,5-dione
CID 138633167

Frequently Asked Questions

What is the IUPAC name of 3-butylpyrrole-2,5-dione?
The IUPAC name of 3-butylpyrrole-2,5-dione (CID 159512503) is 3-butylpyrrole-2,5-dione.
What is the SMILES notation for 3-butylpyrrole-2,5-dione?
The canonical SMILES for 3-butylpyrrole-2,5-dione is CCCCC1=CC(=O)NC1=O.CCCCC1=CC(=O)NC1=O.
What is the InChIKey of 3-butylpyrrole-2,5-dione?
The InChIKey is MATWHHLDJOPJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11NO2/c2*1-2-3-4-6-5-7(10)9-8(6)11/h2*5H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 3-butylpyrrole-2,5-dione?
3-butylpyrrole-2,5-dione has a molecular weight of 306.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrrole-2,5-dione is sourced from PubChem (CID 159512503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).