3-(4-butan-2-ylphenyl)pyrrole-2,5-dione

C14H15NO2 — CID 82115515

IUPAC3-(4-butan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCC(C)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C14H15NO2/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16)15-14(12)17/h4-9H,3H2,1-2H3,(H,15,16,17)
InChIKeyBWRCWPDFZYWAFQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.24
Rot. Bonds3

About 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione

3-(4-butan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 82115515) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID82115515
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-(4-butan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCC(C)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C14H15NO2/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16)15-14(12)17/h4-9H,3H2,1-2H3,(H,15,16,17)
InChIKeyBWRCWPDFZYWAFQ-UHFFFAOYSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanol;3-phenylpyrrole-2,5-dione
CID 21418489
3-(4-octadecoxyphenyl)pyrrole-2,5-dione
CID 22026735
1-butan-2-yl-4-fluorobenzene
CID 11829648
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione
CID 159607350
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
5-(4-butan-2-ylphenyl)-5-methylimidazolidine-2,4-dione
CID 82130700
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-[4-(4-butan-2-ylphenyl)phenyl]-N-ethylethanamine
CID 63424435

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione (CID 82115515) is 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione is CCC(C)c1ccc(C2=CC(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is BWRCWPDFZYWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16)15-14(12)17/h4-9H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione?
3-(4-butan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 229.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 82115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).