2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde

C10H13NO3 — CID 22405468

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde
SMILESO=CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h6-8H,1-5H2
InChIKeyWNQBVYBSYHVJIP-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.36
Rot. Bonds2

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde (PubChem CID 22405468) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde
PubChem CID22405468
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde
SMILESO=CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h6-8H,1-5H2
InChIKeyWNQBVYBSYHVJIP-UHFFFAOYSA-N
XLogP0.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.36
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 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde (CID 22405468) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde is O=CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde?
The InChIKey is WNQBVYBSYHVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h6-8H,1-5H2.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde is sourced from PubChem (CID 22405468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).