5-(methylamino)isoindole-1,3-dione;propanal

C12H14N2O3 — CID 143040971

IUPAC5-(methylamino)isoindole-1,3-dione;propanal
SMILESCCC=O.CNc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H8N2O2.C3H6O/c1-10-5-2-3-6-7(4-5)9(13)11-8(6)12;1-2-3-4/h2-4,10H,1H3,(H,11,12,13);3H,2H2,1H3
InChIKeyPDRFHYHYJDEBOK-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.21
Rot. Bonds2

About 5-(methylamino)isoindole-1,3-dione;propanal

5-(methylamino)isoindole-1,3-dione;propanal (PubChem CID 143040971) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(methylamino)isoindole-1,3-dione;propanal.

Molecular Properties

Compound Name5-(methylamino)isoindole-1,3-dione;propanal
PubChem CID143040971
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(methylamino)isoindole-1,3-dione;propanal
SMILESCCC=O.CNc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H8N2O2.C3H6O/c1-10-5-2-3-6-7(4-5)9(13)11-8(6)12;1-2-3-4/h2-4,10H,1H3,(H,11,12,13);3H,2H2,1H3
InChIKeyPDRFHYHYJDEBOK-UHFFFAOYSA-N
XLogP1.21
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(methylamino)isoindole-1,3-dione;propanal?
The IUPAC name of 5-(methylamino)isoindole-1,3-dione;propanal (CID 143040971) is 5-(methylamino)isoindole-1,3-dione;propanal.
What is the SMILES notation for 5-(methylamino)isoindole-1,3-dione;propanal?
The canonical SMILES for 5-(methylamino)isoindole-1,3-dione;propanal is CCC=O.CNc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-(methylamino)isoindole-1,3-dione;propanal?
The InChIKey is PDRFHYHYJDEBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C3H6O/c1-10-5-2-3-6-7(4-5)9(13)11-8(6)12;1-2-3-4/h2-4,10H,1H3,(H,11,12,13);3H,2H2,1H3.
What are the key properties of 5-(methylamino)isoindole-1,3-dione;propanal?
5-(methylamino)isoindole-1,3-dione;propanal has a molecular weight of 234.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)isoindole-1,3-dione;propanal is sourced from PubChem (CID 143040971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).