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

C14H13NO4 — CID 64835683

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1cccc(C(=O)CN2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C14H13NO4/c1-19-9-4-2-3-8(5-9)12(16)7-15-13(17)10-6-11(10)14(15)18/h2-5,10-11H,6-7H2,1H3
InChIKeyMNELNJNQFUINHY-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.88
Rot. Bonds4

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

3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835683) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835683
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1cccc(C(=O)CN2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C14H13NO4/c1-19-9-4-2-3-8(5-9)12(16)7-15-13(17)10-6-11(10)14(15)18/h2-5,10-11H,6-7H2,1H3
InChIKeyMNELNJNQFUINHY-UHFFFAOYSA-N
XLogP0.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835871
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 84572007
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
(2R)-2-ethyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5-dione
CID 40640305
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3-methoxyphenyl)ethanone
CID 93026009
2-(4-aminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56828695
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645857
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835683) is 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1cccc(C(=O)CN2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is MNELNJNQFUINHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-9-4-2-3-8(5-9)12(16)7-15-13(17)10-6-11(10)14(15)18/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 259.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).