3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal

C13H15NO5 — CID 19897748

IUPAC3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal
SMILESCOC1=C(OC)C2C(=O)NC(=O)C2(CCC=O)C=C1
InChIInChI=1S/C13H15NO5/c1-18-8-4-6-13(5-3-7-15)9(10(8)19-2)11(16)14-12(13)17/h4,6-7,9H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyPMOXUUQASNPMAV-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.30
Rot. Bonds5

About 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal

3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal (PubChem CID 19897748) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal
PubChem CID19897748
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal
SMILESCOC1=C(OC)C2C(=O)NC(=O)C2(CCC=O)C=C1
InChIInChI=1S/C13H15NO5/c1-18-8-4-6-13(5-3-7-15)9(10(8)19-2)11(16)14-12(13)17/h4,6-7,9H,3,5H2,1-2H3,(H,14,16,17)
InChIKeyPMOXUUQASNPMAV-UHFFFAOYSA-N
XLogP0.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal?
The IUPAC name of 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal (CID 19897748) is 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal.
What is the SMILES notation for 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal?
The canonical SMILES for 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal is COC1=C(OC)C2C(=O)NC(=O)C2(CCC=O)C=C1.
What is the InChIKey of 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal?
The InChIKey is PMOXUUQASNPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-8-4-6-13(5-3-7-15)9(10(8)19-2)11(16)14-12(13)17/h4,6-7,9H,3,5H2,1-2H3,(H,14,16,17).
What are the key properties of 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal?
3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal has a molecular weight of 265.26 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1,3-dioxo-7aH-isoindol-3a-yl)propanal is sourced from PubChem (CID 19897748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).