7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal

C12H19NO3 — CID 130295632

IUPAC7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
SMILESCC1CC(=O)N(CCCCCCC=O)C1=O
InChIInChI=1S/C12H19NO3/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14/h8,10H,2-7,9H2,1H3
InChIKeyUYRXAISJPGZPPA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.53
Rot. Bonds7

About 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal

7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal (PubChem CID 130295632) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal.

Molecular Properties

Compound Name7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
PubChem CID130295632
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
SMILESCC1CC(=O)N(CCCCCCC=O)C1=O
InChIInChI=1S/C12H19NO3/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14/h8,10H,2-7,9H2,1H3
InChIKeyUYRXAISJPGZPPA-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.53
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-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The IUPAC name of 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal (CID 130295632) is 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal.
What is the SMILES notation for 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The canonical SMILES for 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal is CC1CC(=O)N(CCCCCCC=O)C1=O.
What is the InChIKey of 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The InChIKey is UYRXAISJPGZPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14/h8,10H,2-7,9H2,1H3.
What are the key properties of 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal has a molecular weight of 225.29 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal is sourced from PubChem (CID 130295632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).