methyl 2-(2,3-dioxomorpholin-4-yl)benzoate

C12H11NO5 — CID 117005546

IUPACmethyl 2-(2,3-dioxomorpholin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCOC(=O)C1=O
InChIInChI=1S/C12H11NO5/c1-17-11(15)8-4-2-3-5-9(8)13-6-7-18-12(16)10(13)14/h2-5H,6-7H2,1H3
InChIKeyFHJAMVOQQHDEBA-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.36
Rot. Bonds2

About methyl 2-(2,3-dioxomorpholin-4-yl)benzoate

methyl 2-(2,3-dioxomorpholin-4-yl)benzoate (PubChem CID 117005546) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 2-(2,3-dioxomorpholin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dioxomorpholin-4-yl)benzoate
PubChem CID117005546
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-(2,3-dioxomorpholin-4-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCOC(=O)C1=O
InChIInChI=1S/C12H11NO5/c1-17-11(15)8-4-2-3-5-9(8)13-6-7-18-12(16)10(13)14/h2-5H,6-7H2,1H3
InChIKeyFHJAMVOQQHDEBA-UHFFFAOYSA-N
XLogP0.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
4-(2-ethylphenyl)morpholine-2,3-dione
CID 117005510
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
4-(2-propan-2-ylphenyl)morpholine-2,3-dione
CID 117005513
methyl 2-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylmethyl]benzoate
CID 14988081
methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
ethane;methyl 2-dimethoxyboranylbenzoate
CID 91505681
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dioxomorpholin-4-yl)benzoate?
The IUPAC name of methyl 2-(2,3-dioxomorpholin-4-yl)benzoate (CID 117005546) is methyl 2-(2,3-dioxomorpholin-4-yl)benzoate.
What is the SMILES notation for methyl 2-(2,3-dioxomorpholin-4-yl)benzoate?
The canonical SMILES for methyl 2-(2,3-dioxomorpholin-4-yl)benzoate is COC(=O)c1ccccc1N1CCOC(=O)C1=O.
What is the InChIKey of methyl 2-(2,3-dioxomorpholin-4-yl)benzoate?
The InChIKey is FHJAMVOQQHDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-11(15)8-4-2-3-5-9(8)13-6-7-18-12(16)10(13)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-(2,3-dioxomorpholin-4-yl)benzoate?
methyl 2-(2,3-dioxomorpholin-4-yl)benzoate has a molecular weight of 249.22 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dioxomorpholin-4-yl)benzoate is sourced from PubChem (CID 117005546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).