5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid

C12H11NO5 — CID 63652998

IUPAC5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)COCC2=O)cc1C(=O)O
InChIInChI=1S/C12H11NO5/c1-7-2-3-8(4-9(7)12(16)17)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyRMVSIWMJDHONNL-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.58
Rot. Bonds2

About 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid

5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid (PubChem CID 63652998) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid
PubChem CID63652998
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)COCC2=O)cc1C(=O)O
InChIInChI=1S/C12H11NO5/c1-7-2-3-8(4-9(7)12(16)17)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyRMVSIWMJDHONNL-UHFFFAOYSA-N
XLogP0.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid (CID 63652998) is 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid is Cc1ccc(N2C(=O)COCC2=O)cc1C(=O)O.
What is the InChIKey of 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid?
The InChIKey is RMVSIWMJDHONNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7-2-3-8(4-9(7)12(16)17)13-10(14)5-18-6-11(13)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid?
5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid is sourced from PubChem (CID 63652998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).