1-butyl-3,4-ditert-butylpyrrole-2,5-dione

C16H27NO2 — CID 20871982

IUPAC1-butyl-3,4-ditert-butylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO2/c1-8-9-10-17-13(18)11(15(2,3)4)12(14(17)19)16(5,6)7/h8-10H2,1-7H3
InChIKeyWMRRNFAFTUCMAZ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.54
Rot. Bonds3

About 1-butyl-3,4-ditert-butylpyrrole-2,5-dione

1-butyl-3,4-ditert-butylpyrrole-2,5-dione (PubChem CID 20871982) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-butyl-3,4-ditert-butylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3,4-ditert-butylpyrrole-2,5-dione
PubChem CID20871982
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-butyl-3,4-ditert-butylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H27NO2/c1-8-9-10-17-13(18)11(15(2,3)4)12(14(17)19)16(5,6)7/h8-10H2,1-7H3
InChIKeyWMRRNFAFTUCMAZ-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-ethyl-4-methyl-1H-pyrrol-2(5H)-one
CID 71391391
3-Tert-butyl-1-methylpyrrole-2,5-dione
CID 14736438
1-Methyl-3,4-di(propan-2-yl)pyrrole-2,5-dione
CID 14736439
1,3,4,5-tetramethyl-3H-pyridine-2,6-dione
CID 18725077
1-[4-(3,4-Diethyl-2,5-dioxopyrrol-1-yl)butyl]-3,4-diethylpyrrole-2,5-dione
CID 20239022
1,3,4-Tri(propan-2-yl)pyrrole-2,5-dione
CID 20577217
1,3,3,4,5-Pentamethylpyridine-2,6-dione
CID 20695481
1,3,3-Trimethyl-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 20695516
3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
CID 20773117
1-Butyl-4,5-ditert-butyl-2,3-dihydropyridin-6-one
CID 20871976
1-butyl-4,5-ditert-butyl-3H-pyridine-2,6-dione
CID 20871977
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-ditert-butylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3,4-ditert-butylpyrrole-2,5-dione (CID 20871982) is 1-butyl-3,4-ditert-butylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3,4-ditert-butylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3,4-ditert-butylpyrrole-2,5-dione is CCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-3,4-ditert-butylpyrrole-2,5-dione?
The InChIKey is WMRRNFAFTUCMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-8-9-10-17-13(18)11(15(2,3)4)12(14(17)19)16(5,6)7/h8-10H2,1-7H3.
What are the key properties of 1-butyl-3,4-ditert-butylpyrrole-2,5-dione?
1-butyl-3,4-ditert-butylpyrrole-2,5-dione has a molecular weight of 265.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-ditert-butylpyrrole-2,5-dione is sourced from PubChem (CID 20871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).