7-(2,5-dioxopyrrol-1-yl)heptanal

C11H15NO3 — CID 142287031

IUPAC7-(2,5-dioxopyrrol-1-yl)heptanal
SMILESO=CCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c13-9-5-3-1-2-4-8-12-10(14)6-7-11(12)15/h6-7,9H,1-5,8H2
InChIKeyYTHKOAMIAGSMOD-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.06
Rot. Bonds7

About 7-(2,5-dioxopyrrol-1-yl)heptanal

7-(2,5-dioxopyrrol-1-yl)heptanal (PubChem CID 142287031) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 7-(2,5-dioxopyrrol-1-yl)heptanal.

Molecular Properties

Compound Name7-(2,5-dioxopyrrol-1-yl)heptanal
PubChem CID142287031
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name7-(2,5-dioxopyrrol-1-yl)heptanal
SMILESO=CCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c13-9-5-3-1-2-4-8-12-10(14)6-7-11(12)15/h6-7,9H,1-5,8H2
InChIKeyYTHKOAMIAGSMOD-UHFFFAOYSA-N
XLogP1.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dioxopyrrol-1-yl)heptanal?
The IUPAC name of 7-(2,5-dioxopyrrol-1-yl)heptanal (CID 142287031) is 7-(2,5-dioxopyrrol-1-yl)heptanal.
What is the SMILES notation for 7-(2,5-dioxopyrrol-1-yl)heptanal?
The canonical SMILES for 7-(2,5-dioxopyrrol-1-yl)heptanal is O=CCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 7-(2,5-dioxopyrrol-1-yl)heptanal?
The InChIKey is YTHKOAMIAGSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c13-9-5-3-1-2-4-8-12-10(14)6-7-11(12)15/h6-7,9H,1-5,8H2.
What are the key properties of 7-(2,5-dioxopyrrol-1-yl)heptanal?
7-(2,5-dioxopyrrol-1-yl)heptanal has a molecular weight of 209.25 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dioxopyrrol-1-yl)heptanal is sourced from PubChem (CID 142287031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).