(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C11H8ClNO2 — CID 12719804

IUPAC(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)[C@]2(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11+/m1/s1
InChIKeyYYGANUVABKDFDW-KCJUWKMLSA-N
MW221.64 g/mol
LogP1.25
Rot. Bonds1

About (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12719804) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12719804
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)[C@]2(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11+/m1/s1
InChIKeyYYGANUVABKDFDW-KCJUWKMLSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12719804) is (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1NC(=O)[C@]2(c3ccc(Cl)cc3)C[C@H]12.
What is the InChIKey of (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YYGANUVABKDFDW-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)/t8-,11+/m1/s1.
What are the key properties of (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 221.64 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12719804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).