1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione

C15H13NO2 — CID 57004240

IUPAC1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCC1Cc1ccccc1
InChIInChI=1S/C15H13NO2/c17-14-8-9-15(18)16(14)13-7-6-12(13)10-11-4-2-1-3-5-11/h1-5,7-9,12H,6,10H2
InChIKeyQIIUUTUFBDCOJF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.06
Rot. Bonds3

About 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione

1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione (PubChem CID 57004240) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione
PubChem CID57004240
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C1=CCC1Cc1ccccc1
InChIInChI=1S/C15H13NO2/c17-14-8-9-15(18)16(14)13-7-6-12(13)10-11-4-2-1-3-5-11/h1-5,7-9,12H,6,10H2
InChIKeyQIIUUTUFBDCOJF-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.06
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

[2-[(4-benzylcyclobuten-1-yl)-methylphosphoryl]cyclobut-2-en-1-yl]methylbenzene
CID 57085324
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
1,5-dibenzyl-1,3-diazinane-2,4-dione
CID 78176419
3,5-dibenzyl-1,3-diazinane-2,4-dione
CID 136574184
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
(3S,5R)-3-benzyl-5-hydroxyoxolan-2-one
CID 95735266
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
CID 11830950
(3R,5R)-3,5-dibenzylthiolan-2-one
CID 129383083
4-benzyl-3-methylcyclopent-2-en-1-one
CID 130058504
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
(3S)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969675

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione (CID 57004240) is 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C1=CCC1Cc1ccccc1.
What is the InChIKey of 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione?
The InChIKey is QIIUUTUFBDCOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-14-8-9-15(18)16(14)13-7-6-12(13)10-11-4-2-1-3-5-11/h1-5,7-9,12H,6,10H2.
What are the key properties of 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione?
1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione has a molecular weight of 239.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylcyclobuten-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 57004240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).