2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial

C10H11NO4 — CID 23510742

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial
SMILESO=CC(C=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO4/c12-6-8(7-13)2-1-5-11-9(14)3-4-10(11)15/h3-4,6-8H,1-2,5H2
InChIKeyPPBLQGYCKXHPEI-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.29
Rot. Bonds6

About 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial

2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial (PubChem CID 23510742) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial
PubChem CID23510742
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial
SMILESO=CC(C=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO4/c12-6-8(7-13)2-1-5-11-9(14)3-4-10(11)15/h3-4,6-8H,1-2,5H2
InChIKeyPPBLQGYCKXHPEI-UHFFFAOYSA-N
XLogP-0.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial (CID 23510742) is 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial is O=CC(C=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial?
The InChIKey is PPBLQGYCKXHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-6-8(7-13)2-1-5-11-9(14)3-4-10(11)15/h3-4,6-8H,1-2,5H2.
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial?
2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial has a molecular weight of 209.20 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)propyl]propanedial is sourced from PubChem (CID 23510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).