1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione

C14H13I2NO2 — CID 100958944

IUPAC1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(I)=C(I)C2=O)cc1
InChIInChI=1S/C14H13I2NO2/c1-2-3-4-9-5-7-10(8-6-9)17-13(18)11(15)12(16)14(17)19/h5-8H,2-4H2,1H3
InChIKeyLBGNRVGDCOCXLS-UHFFFAOYSA-N
MW481.07 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione

1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione (PubChem CID 100958944) has the molecular formula C14H13I2NO2 and a molecular weight of 481.07 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
PubChem CID100958944
Molecular FormulaC14H13I2NO2
Molecular Weight481.07 g/mol
Exact Mass480.90
IUPAC Name1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(I)=C(I)C2=O)cc1
InChIInChI=1S/C14H13I2NO2/c1-2-3-4-9-5-7-10(8-6-9)17-13(18)11(15)12(16)14(17)19/h5-8H,2-4H2,1H3
InChIKeyLBGNRVGDCOCXLS-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.07
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59809407
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584373
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589471
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione
CID 102176862
1-(4-butylphenyl)-3-chloro-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110583993
1-(4-butylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573750
3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 102197222
7-(4-butylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946746
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione (CID 100958944) is 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(I)=C(I)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione?
The InChIKey is LBGNRVGDCOCXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I2NO2/c1-2-3-4-9-5-7-10(8-6-9)17-13(18)11(15)12(16)14(17)19/h5-8H,2-4H2,1H3.
What are the key properties of 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione?
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione has a molecular weight of 481.07 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione is sourced from PubChem (CID 100958944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).