3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal

C9H11NO3 — CID 54109257

IUPAC3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO3/c1-9(2,6-11)5-10-7(12)3-4-8(10)13/h3-4,6H,5H2,1-2H3
InChIKeyKOVAGZKDRMONGM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.14
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal

3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal (PubChem CID 54109257) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal
PubChem CID54109257
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO3/c1-9(2,6-11)5-10-7(12)3-4-8(10)13/h3-4,6H,5H2,1-2H3
InChIKeyKOVAGZKDRMONGM-UHFFFAOYSA-N
XLogP0.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.14
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 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal (CID 54109257) is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal is CC(C)(C=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal?
The InChIKey is KOVAGZKDRMONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(2,6-11)5-10-7(12)3-4-8(10)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal?
3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal has a molecular weight of 181.19 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 54109257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).