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

C10H13NO3 — CID 79395116

IUPAC3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)C(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C10H13NO3/c1-5(2)8(12)4-11-9(13)6-3-7(6)10(11)14/h5-7H,3-4H2,1-2H3
InChIKeyKZQMXSBWTXZTBT-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.22
Rot. Bonds3

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

3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 79395116) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID79395116
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)C(=O)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C10H13NO3/c1-5(2)8(12)4-11-9(13)6-3-7(6)10(11)14/h5-7H,3-4H2,1-2H3
InChIKeyKZQMXSBWTXZTBT-UHFFFAOYSA-N
XLogP0.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 79395116) is 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(C)C(=O)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KZQMXSBWTXZTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5(2)8(12)4-11-9(13)6-3-7(6)10(11)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 195.22 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 79395116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).