methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate

C13H13NO4 — CID 13355952

IUPACmethyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H13NO4/c1-13(12(17)18-3)10(15)8-6-4-5-7-9(8)11(16)14(13)2/h4-7H,1-3H3
InChIKeyNMZSDTXQDPMOSB-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.89
Rot. Bonds1

About methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate

methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate (PubChem CID 13355952) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate
PubChem CID13355952
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H13NO4/c1-13(12(17)18-3)10(15)8-6-4-5-7-9(8)11(16)14(13)2/h4-7H,1-3H3
InChIKeyNMZSDTXQDPMOSB-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate (CID 13355952) is methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate is COC(=O)C1(C)C(=O)c2ccccc2C(=O)N1C.
What is the InChIKey of methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate?
The InChIKey is NMZSDTXQDPMOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(12(17)18-3)10(15)8-6-4-5-7-9(8)11(16)14(13)2/h4-7H,1-3H3.
What are the key properties of methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate?
methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-1,4-dioxoisoquinoline-3-carboxylate is sourced from PubChem (CID 13355952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).