2-(2,5-dioxopyrrol-1-yl)hexanal

C10H13NO3 — CID 138475642

IUPAC2-(2,5-dioxopyrrol-1-yl)hexanal
SMILESCCCCC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-2-3-4-8(7-12)11-9(13)5-6-10(11)14/h5-8H,2-4H2,1H3
InChIKeyRSUMBLKJMDJVGF-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.67
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)hexanal

2-(2,5-dioxopyrrol-1-yl)hexanal (PubChem CID 138475642) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)hexanal.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)hexanal
PubChem CID138475642
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(2,5-dioxopyrrol-1-yl)hexanal
SMILESCCCCC(C=O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-2-3-4-8(7-12)11-9(13)5-6-10(11)14/h5-8H,2-4H2,1H3
InChIKeyRSUMBLKJMDJVGF-UHFFFAOYSA-N
XLogP0.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanal?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanal (CID 138475642) is 2-(2,5-dioxopyrrol-1-yl)hexanal.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)hexanal?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)hexanal is CCCCC(C=O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)hexanal?
The InChIKey is RSUMBLKJMDJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-4-8(7-12)11-9(13)5-6-10(11)14/h5-8H,2-4H2,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)hexanal?
2-(2,5-dioxopyrrol-1-yl)hexanal has a molecular weight of 195.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)hexanal is sourced from PubChem (CID 138475642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).