3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C6H7NO2 — CID 23270395

IUPAC3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2C1=O
InChIInChI=1S/C6H7NO2/c1-7-5(8)3-2-4(3)6(7)9/h3-4H,2H2,1H3
InChIKeyNZWJFURIIGESDE-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.38
Rot. Bonds

About 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 23270395) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID23270395
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2C1=O
InChIInChI=1S/C6H7NO2/c1-7-5(8)3-2-4(3)6(7)9/h3-4H,2H2,1H3
InChIKeyNZWJFURIIGESDE-UHFFFAOYSA-N
XLogP-0.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 23270395) is 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NZWJFURIIGESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-7-5(8)3-2-4(3)6(7)9/h3-4H,2H2,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 125.13 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 23270395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).