3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C11H14ClNO2 — CID 64836413

IUPAC3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(C/C=C/CCl)C(=O)C21
InChIInChI=1S/C11H14ClNO2/c1-11(2)7-8(11)10(15)13(9(7)14)6-4-3-5-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyYLELVQDQGZNQMA-ONEGZZNKSA-N
MW227.69 g/mol
LogP1.42
Rot. Bonds3

About 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836413) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836413
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(C/C=C/CCl)C(=O)C21
InChIInChI=1S/C11H14ClNO2/c1-11(2)7-8(11)10(15)13(9(7)14)6-4-3-5-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+
InChIKeyYLELVQDQGZNQMA-ONEGZZNKSA-N
XLogP1.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836413) is 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(C/C=C/CCl)C(=O)C21.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YLELVQDQGZNQMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-11(2)7-8(11)10(15)13(9(7)14)6-4-3-5-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 227.69 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-2-enyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).