2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile

C12H10N2O4 — CID 60975511

IUPAC2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(N2C(=O)COCC2=O)c1
InChIInChI=1S/C12H10N2O4/c13-4-5-18-10-3-1-2-9(6-10)14-11(15)7-17-8-12(14)16/h1-3,6H,5,7-8H2
InChIKeyBIMNBENNXMQWPJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.48
Rot. Bonds3

About 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile

2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile (PubChem CID 60975511) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile
PubChem CID60975511
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(N2C(=O)COCC2=O)c1
InChIInChI=1S/C12H10N2O4/c13-4-5-18-10-3-1-2-9(6-10)14-11(15)7-17-8-12(14)16/h1-3,6H,5,7-8H2
InChIKeyBIMNBENNXMQWPJ-UHFFFAOYSA-N
XLogP0.48
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
CID 43243082
4-[3-(hydroxymethyl)phenyl]morpholine-3,5-dione
CID 61328558
2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile
CID 83090963
2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile
CID 60975635
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
2-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)phenoxy]acetonitrile
CID 60975924
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
2-[3-[(2R)-1-(4-chlorophenyl)-5-oxopyrrolidin-2-yl]phenoxy]acetonitrile
CID 59485674
4-(4-phenylmethoxyphenyl)morpholine-3,5-dione
CID 23821636
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
N-[3-(cyanomethoxy)phenyl]oxane-4-sulfonamide
CID 62047897
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile (CID 60975511) is 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile is N#CCOc1cccc(N2C(=O)COCC2=O)c1.
What is the InChIKey of 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile?
The InChIKey is BIMNBENNXMQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-4-5-18-10-3-1-2-9(6-10)14-11(15)7-17-8-12(14)16/h1-3,6H,5,7-8H2.
What are the key properties of 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile?
2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile has a molecular weight of 246.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dioxomorpholin-4-yl)phenoxy]acetonitrile is sourced from PubChem (CID 60975511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).