1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione

C18H26N2O2 — CID 141389615

IUPAC1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1nc(=O)c2c(CCCCCC)nc(=O)c1=2
InChIInChI=1S/C18H26N2O2/c1-3-5-7-9-11-13-15-16(18(22)19-13)14(20-17(15)21)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyYBNAHBJXIUXKQS-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.04
Rot. Bonds10

About 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione

1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 141389615) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID141389615
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1nc(=O)c2c(CCCCCC)nc(=O)c1=2
InChIInChI=1S/C18H26N2O2/c1-3-5-7-9-11-13-15-16(18(22)19-13)14(20-17(15)21)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyYBNAHBJXIUXKQS-UHFFFAOYSA-N
XLogP3.04
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-octylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141353678
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969
4,5,6-tri(docosyl)-2-propylpyrimidine
CID 90898493
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521
3-pentyl-1H-pyridazin-4-one
CID 70434248
CID 18986095
CID 18986095
3,4-dipentyl-1,2,5-oxadiazole
CID 70008061
(4-hexyl-2-methyl-1,3-oxazol-5-yl)methanamine
CID 69278446
6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 141389615) is 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1nc(=O)c2c(CCCCCC)nc(=O)c1=2.
What is the InChIKey of 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is YBNAHBJXIUXKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-5-7-9-11-13-15-16(18(22)19-13)14(20-17(15)21)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 302.42 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 141389615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).