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

C9H13NO2 — CID 58799543

IUPAC3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO2/c1-5(2)4-10-8(11)6-3-7(6)9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyZZJLBJADZRKBKF-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.65
Rot. Bonds2

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

3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 58799543) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID58799543
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)CN1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO2/c1-5(2)4-10-8(11)6-3-7(6)9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyZZJLBJADZRKBKF-UHFFFAOYSA-N
XLogP0.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.65
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-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 58799543) is 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(C)CN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZZJLBJADZRKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5(2)4-10-8(11)6-3-7(6)9(10)12/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 167.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 58799543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).