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

C13H10ClNO3 — CID 64835871

IUPAC3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C(CN1C(=O)C2CC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO3/c14-8-3-1-2-7(4-8)11(16)6-15-12(17)9-5-10(9)13(15)18/h1-4,9-10H,5-6H2
InChIKeyIRRLXSWUFBGHHU-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.53
Rot. Bonds3

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

3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835871) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835871
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C(CN1C(=O)C2CC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO3/c14-8-3-1-2-7(4-8)11(16)6-15-12(17)9-5-10(9)13(15)18/h1-4,9-10H,5-6H2
InChIKeyIRRLXSWUFBGHHU-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513676
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62023455
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 60623692
3-[2-(3-chlorophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17457674
3-[2-(3-chlorophenyl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 17413736
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
1-(3-chlorophenyl)-2-morpholin-4-ylethanone
CID 43227690
3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835873
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
1-(3-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421832
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835871) is 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C(CN1C(=O)C2CC2C1=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IRRLXSWUFBGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c14-8-3-1-2-7(4-8)11(16)6-15-12(17)9-5-10(9)13(15)18/h1-4,9-10H,5-6H2.
What are the key properties of 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 263.68 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).