4-octylpyrrolo[3,4-c]pyrrole-3,6-dione

C14H18N2O2 — CID 141353678

IUPAC4-octylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCc1nc(=O)c2cnc(=O)c1=2
InChIInChI=1S/C14H18N2O2/c1-2-3-4-5-6-7-8-11-12-10(13(17)16-11)9-15-14(12)18/h9H,2-8H2,1H3
InChIKeyZOCQLADGTBYBLV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds7

About 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione

4-octylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 141353678) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-octylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID141353678
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-octylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCc1nc(=O)c2cnc(=O)c1=2
InChIInChI=1S/C14H18N2O2/c1-2-3-4-5-6-7-8-11-12-10(13(17)16-11)9-15-14(12)18/h9H,2-8H2,1H3
InChIKeyZOCQLADGTBYBLV-UHFFFAOYSA-N
XLogP1.70
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-octylpyrrolo[3,4-c]pyrrole-3,6-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

1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141389615
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
4,5,6-trioctylpyrimidine
CID 91147699
2-heptyl-1,3,5-triazine;hydrofluoride
CID 174939388
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
4-heptyl-5-methyl-1H-imidazole
CID 89069470
4-hexyl-5-hydroxy-1H-pyrimidin-6-one
CID 148952934
5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine
CID 71427074
5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine
CID 100969496
3-pentyl-1H-pyridazin-4-one
CID 70434248
2-ethylsulfanyl-3-octylpyrazine
CID 528316
2-dodecyl-3-ethylpyridine
CID 160514040

Frequently Asked Questions

What is the IUPAC name of 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 141353678) is 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCc1nc(=O)c2cnc(=O)c1=2.
What is the InChIKey of 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is ZOCQLADGTBYBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-4-5-6-7-8-11-12-10(13(17)16-11)9-15-14(12)18/h9H,2-8H2,1H3.
What are the key properties of 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-octylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 246.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 141353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).