2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde

C9H11NO3 — CID 64834928

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde
SMILESCC1(C)C2C(=O)N(CC=O)C(=O)C21
InChIInChI=1S/C9H11NO3/c1-9(2)5-6(9)8(13)10(3-4-11)7(5)12/h4-6H,3H2,1-2H3
InChIKeyXFBQCIIEKKQQLT-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.17
Rot. Bonds2

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde (PubChem CID 64834928) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde
PubChem CID64834928
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde
SMILESCC1(C)C2C(=O)N(CC=O)C(=O)C21
InChIInChI=1S/C9H11NO3/c1-9(2)5-6(9)8(13)10(3-4-11)7(5)12/h4-6H,3H2,1-2H3
InChIKeyXFBQCIIEKKQQLT-UHFFFAOYSA-N
XLogP-0.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.17
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-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde (CID 64834928) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde is CC1(C)C2C(=O)N(CC=O)C(=O)C21.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde?
The InChIKey is XFBQCIIEKKQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(2)5-6(9)8(13)10(3-4-11)7(5)12/h4-6H,3H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde has a molecular weight of 181.19 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetaldehyde is sourced from PubChem (CID 64834928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).